11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C131H141ClN28O4S8 — CID 160606499

IUPAC11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCOc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.COc1ccc(CNc2nn(C)c3c2sc2nccc(C)c23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC3CCCC3)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccco1)=NC3.Cc1ccc2c(n1)sc1c(NCc3ccco3)nn(C)c12.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCC1CC1
InChIInChI=1S/C19H19N3OS.C18H18N4OS.C17H22N4S.C16H15N3OS.C16H19N3S.C15H16ClN3S.C15H14N4OS.C15H18N4S/c1-11-8-12(2)22-19-16(11)15-10-21-18(17(15)24-19)20-9-13-4-6-14(23-3)7-5-13;1-11-8-9-19-18-14(11)15-16(24-18)17(21-22(15)2)20-10-12-4-6-13(23-3)7-5-12;1-10-8-11(2)19-17-13(10)14-15(22-17)16(20-21(14)3)18-9-12-6-4-5-7-12;1-9-6-10(2)19-16-13(9)12-8-18-15(14(12)21-16)17-7-11-4-3-5-20-11;1-9-7-10(2)18-16-13(9)12-8-17-15(14(12)20-16)19-11-5-3-4-6-11;1-7-11-10-6-18-14(17-5-9-3-4-9)13(10)20-15(11)19-8(2)12(7)16;1-9-5-6-11-12-13(21-15(11)17-9)14(18-19(12)2)16-8-10-4-3-7-20-10;1-8-7-9(2)16-15-11(8)12-13(20-15)14(18-19(12)3)17-10-5-4-6-10/h4-8H,9-10H2,1-3H3,(H,20,21);4-9H,10H2,1-3H3,(H,20,21);8,12H,4-7,9H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,17,18);7,11H,3-6,8H2,1-2H3,(H,17,19);9H,3-6H2,1-2H3,(H,17,18);3-7H,8H2,1-2H3,(H,16,18);7,10H,4-6H2,1-3H3,(H,17,18)
InChIKeyREYBGTOUHLOYDC-UHFFFAOYSA-N
MW2463.75 g/mol
LogP31.03
Rot. Bonds20

About 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 160606499) has the molecular formula C131H141ClN28O4S8 and a molecular weight of 2463.75 g/mol. Its IUPAC name is 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID160606499
Molecular FormulaC131H141ClN28O4S8
Molecular Weight2463.75 g/mol
Exact Mass2460.91
IUPAC Name11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCOc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.COc1ccc(CNc2nn(C)c3c2sc2nccc(C)c23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC3CCCC3)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccco1)=NC3.Cc1ccc2c(n1)sc1c(NCc3ccco3)nn(C)c12.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCC1CC1
InChIInChI=1S/C19H19N3OS.C18H18N4OS.C17H22N4S.C16H15N3OS.C16H19N3S.C15H16ClN3S.C15H14N4OS.C15H18N4S/c1-11-8-12(2)22-19-16(11)15-10-21-18(17(15)24-19)20-9-13-4-6-14(23-3)7-5-13;1-11-8-9-19-18-14(11)15-16(24-18)17(21-22(15)2)20-10-12-4-6-13(23-3)7-5-12;1-10-8-11(2)19-17-13(10)14-15(22-17)16(20-21(14)3)18-9-12-6-4-5-7-12;1-9-6-10(2)19-16-13(9)12-8-18-15(14(12)21-16)17-7-11-4-3-5-20-11;1-9-7-10(2)18-16-13(9)12-8-17-15(14(12)20-16)19-11-5-3-4-6-11;1-7-11-10-6-18-14(17-5-9-3-4-9)13(10)20-15(11)19-8(2)12(7)16;1-9-5-6-11-12-13(21-15(11)17-9)14(18-19(12)2)16-8-10-4-3-7-20-10;1-8-7-9(2)16-15-11(8)12-13(20-15)14(18-19(12)3)17-10-5-4-6-10/h4-8H,9-10H2,1-3H3,(H,20,21);4-9H,10H2,1-3H3,(H,20,21);8,12H,4-7,9H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,17,18);7,11H,3-6,8H2,1-2H3,(H,17,19);9H,3-6H2,1-2H3,(H,17,18);3-7H,8H2,1-2H3,(H,16,18);7,10H,4-6H2,1-3H3,(H,17,18)
InChIKeyREYBGTOUHLOYDC-UHFFFAOYSA-N
XLogP31.03
TPSA364.82 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds20
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002463.75
LogP ≤ 531.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 160606499) is 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is COc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.COc1ccc(CNc2nn(C)c3c2sc2nccc(C)c23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC3CCCC3)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccco1)=NC3.Cc1ccc2c(n1)sc1c(NCc3ccco3)nn(C)c12.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCC1CC1.
What is the InChIKey of 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is REYBGTOUHLOYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS.C18H18N4OS.C17H22N4S.C16H15N3OS.C16H19N3S.C15H16ClN3S.C15H14N4OS.C15H18N4S/c1-11-8-12(2)22-19-16(11)15-10-21-18(17(15)24-19)20-9-13-4-6-14(23-3)7-5-13;1-11-8-9-19-18-14(11)15-16(24-18)17(21-22(15)2)20-10-12-4-6-13(23-3)7-5-12;1-10-8-11(2)19-17-13(10)14-15(22-17)16(20-21(14)3)18-9-12-6-4-5-7-12;1-9-6-10(2)19-16-13(9)12-8-18-15(14(12)21-16)17-7-11-4-3-5-20-11;1-9-7-10(2)18-16-13(9)12-8-17-15(14(12)20-16)19-11-5-3-4-6-11;1-7-11-10-6-18-14(17-5-9-3-4-9)13(10)20-15(11)19-8(2)12(7)16;1-9-5-6-11-12-13(21-15(11)17-9)14(18-19(12)2)16-8-10-4-3-7-20-10;1-8-7-9(2)16-15-11(8)12-13(20-15)14(18-19(12)3)17-10-5-4-6-10/h4-8H,9-10H2,1-3H3,(H,20,21);4-9H,10H2,1-3H3,(H,20,21);8,12H,4-7,9H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,17,18);7,11H,3-6,8H2,1-2H3,(H,17,19);9H,3-6H2,1-2H3,(H,17,18);3-7H,8H2,1-2H3,(H,16,18);7,10H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 2463.75 g/mol, XLogP of 31.03, 20 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclopentyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(cyclopentylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 160606499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).