Question 1

What is the IUPAC name of 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate?

Accepted Answer

The IUPAC name of 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate (CID 161374062) is 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate.

Question 2

What is the SMILES notation for 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate?

Accepted Answer

The canonical SMILES for 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate is CCOC(=O)CNC1=NCc2c1sc1nc(C)cc(C)c21.Cc1cc(C)c2c(n1)sc1c(NC3CCSC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3scnc3C)nn(CCO)c12.Cc1cc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)ccc1F.Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(NCc4cccs4)nn(C)c3c2c(C)c1Cl.

Question 3

What is the InChIKey of 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate?

Accepted Answer

The InChIKey is VQVQHZPFZNHOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4S.C17H19N5OS2.C16H15ClN4OS.C16H15ClN4S2.C16H20N4OS2.C15H17N3O2S/c1-9-7-12(5-6-13(9)21)8-22-18-17-16(25(4)24-18)14-10(2)15(20)11(3)23-19(14)26-17;1-9-6-10(2)20-17-13(9)14-15(25-17)16(21-22(14)4-5-23)18-7-12-11(3)19-8-24-12;2*1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(20-21(13)3)18-7-10-5-4-6-22-10;1-9-7-10(2)17-16-12(9)13-14(23-16)15(19-20(13)4-5-21)18-11-3-6-22-8-11;1-4-20-11(19)7-17-14-13-10(6-16-14)12-8(2)5-9(3)18-15(12)21-13/h5-7H,8H2,1-4H3,(H,22,24);6,8,23H,4-5,7H2,1-3H3,(H,18,21);2*4-6H,7H2,1-3H3,(H,18,20);7,11,21H,3-6,8H2,1-2H3,(H,18,19);5H,4,6-7H2,1-3H3,(H,16,17).

Question 4

What are the key properties of 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate?

Accepted Answer

11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate has a molecular weight of 2124.04 g/mol, XLogP of 24.43, 21 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate is sourced from PubChem (CID 161374062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate
PubChem CID	161374062
Molecular Formula	C99H104Cl3FN24O5S9
Molecular Weight	2124.04 g/mol
Exact Mass	2120.52
IUPAC Name	11-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3,10,12-trimethyl-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-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[10,12-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;ethyl 2-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]acetate
SMILES	CCOC(=O)CNC1=NCc2c1sc1nc(C)cc(C)c21.Cc1cc(C)c2c(n1)sc1c(NC3CCSC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3scnc3C)nn(CCO)c12.Cc1cc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)ccc1F.Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(NCc4cccs4)nn(C)c3c2c(C)c1Cl
InChI	InChI=1S/C19H18ClFN4S.C17H19N5OS2.C16H15ClN4OS.C16H15ClN4S2.C16H20N4OS2.C15H17N3O2S/c1-9-7-12(5-6-13(9)21)8-22-18-17-16(25(4)24-18)14-10(2)15(20)11(3)23-19(14)26-17;1-9-6-10(2)20-17-13(9)14-15(25-17)16(21-22(14)4-5-23)18-7-12-11(3)19-8-24-12;21-8-11-13-14(23-16(11)19-9(2)12(8)17)15(20-21(13)3)18-7-10-5-4-6-22-10;1-9-7-10(2)17-16-12(9)13-14(23-16)15(19-20(13)4-5-21)18-11-3-6-22-8-11;1-4-20-11(19)7-17-14-13-10(6-16-14)12-8(2)5-9(3)18-15(12)21-13/h5-7H,8H2,1-4H3,(H,22,24);6,8,23H,4-5,7H2,1-3H3,(H,18,21);24-6H,7H2,1-3H3,(H,18,20);7,11,21H,3-6,8H2,1-2H3,(H,18,19);5H,4,6-7H2,1-3H3,(H,16,17)
InChIKey	VQVQHZPFZNHOLV-UHFFFAOYSA-N
XLogP	24.43
TPSA	343.77 Å²
H-Bond Donors	8
H-Bond Acceptors	38
Rotatable Bonds	21
Heavy Atoms	141
Complexity	—

Rule	Value
MW ≤ 500	2124.04
LogP ≤ 5	24.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Molecular Properties

Lipinski Rule of Five

Related Compounds

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