methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride

C30H28Cl2N6O3S — CID 169003588

About methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride

methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride (PubChem CID 169003588) has the molecular formula C30H28Cl2N6O3S and a molecular weight of 623.57 g/mol. Its IUPAC name is methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride
• PubChem CID: 169003588
• Molecular Formula: C30H28Cl2N6O3S
• Molecular Weight: 623.57 g/mol
• Exact Mass: 622.13
• IUPAC Name: methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1C#CCN.Cl
• InChI: InChI=1S/C30H27ClN6O3S.ClH/c1-16-17(2)41-29-26(16)27(19-7-9-21(31)10-8-19)34-24(28-36-35-18(3)37(28)29)15-25(38)33-22-11-12-23(30(39)40-4)20(14-22)6-5-13-32;/h7-12,14,24H,13,15,32H2,1-4H3,(H,33,38);1H/t24-;/m0./s1
• InChIKey: PNRGZIPORQZGRW-JIDHJSLPSA-N
• XLogP: 5.35
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride?

The IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride (CID 169003588) is methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride.

What is the SMILES notation for methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride?

The canonical SMILES for methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride is COC(=O)c1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1C#CCN.Cl.

What is the InChIKey of methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride?

The InChIKey is PNRGZIPORQZGRW-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H27ClN6O3S.ClH/c1-16-17(2)41-29-26(16)27(19-7-9-21(31)10-8-19)34-24(28-36-35-18(3)37(28)29)15-25(38)33-22-11-12-23(30(39)40-4)20(14-22)6-5-13-32;/h7-12,14,24H,13,15,32H2,1-4H3,(H,33,38);1H/t24-;/m0./s1.

What are the key properties of methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride?

methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride has a molecular weight of 623.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3-aminoprop-1-ynyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 169003588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).