tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C98H113N31O5S8 — CID 159207561

IUPACtert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESC=S(C)(=O)c1ccc(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)cc1.COc1ccc(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)cc1.Cc1nnc2sc3c(NC4CCOC4)nn(C)c3c2c1C.Cc1nnc2sc3c(NC4CN(C(=O)OC(C)(C)C)C4)nn(C)c3c2c1C.Cc1nnc2sc3c(NCC4CC4)nn(C)c3c2c1C.Cc1nnc2sc3c(NCc4cccs4)nn(C)c3c2c1C
InChIInChI=1S/C19H21N5OS2.C18H24N6O2S.C18H19N5OS.C15H15N5S2.C14H17N5OS.C14H17N5S/c1-11-12(2)21-22-19-15(11)16-17(26-19)18(23-24(16)3)20-10-13-6-8-14(9-7-13)27(4,5)25;1-9-10(2)20-21-16-12(9)13-14(27-16)15(22-23(13)6)19-11-7-24(8-11)17(25)26-18(3,4)5;1-10-11(2)20-21-18-14(10)15-16(25-18)17(22-23(15)3)19-9-12-5-7-13(24-4)8-6-12;1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10;1-7-8(2)16-17-14-10(7)11-12(21-14)13(18-19(11)3)15-9-4-5-20-6-9;1-7-8(2)16-17-14-10(7)11-12(20-14)13(18-19(11)3)15-6-9-4-5-9/h6-9H,4,10H2,1-3,5H3,(H,20,23);11H,7-8H2,1-6H3,(H,19,22);5-8H,9H2,1-4H3,(H,19,22);4-6H,7H2,1-3H3,(H,16,19);9H,4-6H2,1-3H3,(H,15,18);9H,4-6H2,1-3H3,(H,15,18)
InChIKeyKQBPFXBNMIXQDW-UHFFFAOYSA-N
MW2061.73 g/mol
LogP19.83
Rot. Bonds18

About tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 159207561) has the molecular formula C98H113N31O5S8 and a molecular weight of 2061.73 g/mol. Its IUPAC name is tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Nametert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID159207561
Molecular FormulaC98H113N31O5S8
Molecular Weight2061.73 g/mol
Exact Mass2059.73
IUPAC Nametert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESC=S(C)(=O)c1ccc(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)cc1.COc1ccc(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)cc1.Cc1nnc2sc3c(NC4CCOC4)nn(C)c3c2c1C.Cc1nnc2sc3c(NC4CN(C(=O)OC(C)(C)C)C4)nn(C)c3c2c1C.Cc1nnc2sc3c(NCC4CC4)nn(C)c3c2c1C.Cc1nnc2sc3c(NCc4cccs4)nn(C)c3c2c1C
InChIInChI=1S/C19H21N5OS2.C18H24N6O2S.C18H19N5OS.C15H15N5S2.C14H17N5OS.C14H17N5S/c1-11-12(2)21-22-19-15(11)16-17(26-19)18(23-24(16)3)20-10-13-6-8-14(9-7-13)27(4,5)25;1-9-10(2)20-21-16-12(9)13-14(27-16)15(22-23(13)6)19-11-7-24(8-11)17(25)26-18(3,4)5;1-10-11(2)20-21-18-14(10)15-16(25-18)17(22-23(15)3)19-9-12-5-7-13(24-4)8-6-12;1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10;1-7-8(2)16-17-14-10(7)11-12(21-14)13(18-19(11)3)15-9-4-5-20-6-9;1-7-8(2)16-17-14-10(7)11-12(20-14)13(18-19(11)3)15-6-9-4-5-9/h6-9H,4,10H2,1-3,5H3,(H,20,23);11H,7-8H2,1-6H3,(H,19,22);5-8H,9H2,1-4H3,(H,19,22);4-6H,7H2,1-3H3,(H,16,19);9H,4-6H2,1-3H3,(H,15,18);9H,4-6H2,1-3H3,(H,15,18)
InChIKeyKQBPFXBNMIXQDW-UHFFFAOYSA-N
XLogP19.83
TPSA398.85 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds18
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002061.73
LogP ≤ 519.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 159207561) is tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is C=S(C)(=O)c1ccc(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)cc1.COc1ccc(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)cc1.Cc1nnc2sc3c(NC4CCOC4)nn(C)c3c2c1C.Cc1nnc2sc3c(NC4CN(C(=O)OC(C)(C)C)C4)nn(C)c3c2c1C.Cc1nnc2sc3c(NCC4CC4)nn(C)c3c2c1C.Cc1nnc2sc3c(NCc4cccs4)nn(C)c3c2c1C.
What is the InChIKey of tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is KQBPFXBNMIXQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2.C18H24N6O2S.C18H19N5OS.C15H15N5S2.C14H17N5OS.C14H17N5S/c1-11-12(2)21-22-19-15(11)16-17(26-19)18(23-24(16)3)20-10-13-6-8-14(9-7-13)27(4,5)25;1-9-10(2)20-21-16-12(9)13-14(27-16)15(22-23(13)6)19-11-7-24(8-11)17(25)26-18(3,4)5;1-10-11(2)20-21-18-14(10)15-16(25-18)17(22-23(15)3)19-9-12-5-7-13(24-4)8-6-12;1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10;1-7-8(2)16-17-14-10(7)11-12(21-14)13(18-19(11)3)15-9-4-5-20-6-9;1-7-8(2)16-17-14-10(7)11-12(20-14)13(18-19(11)3)15-6-9-4-5-9/h6-9H,4,10H2,1-3,5H3,(H,20,23);11H,7-8H2,1-6H3,(H,19,22);5-8H,9H2,1-4H3,(H,19,22);4-6H,7H2,1-3H3,(H,16,19);9H,4-6H2,1-3H3,(H,15,18);9H,4-6H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 2061.73 g/mol, XLogP of 19.83, 18 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]azetidine-1-carboxylate;N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,11,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 159207561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).