N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride

C31H28Cl2N6OS — CID 176728039

About N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride

N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride (PubChem CID 176728039) has the molecular formula C31H28Cl2N6OS and a molecular weight of 603.58 g/mol. Its IUPAC name is N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride
• PubChem CID: 176728039
• Molecular Formula: C31H28Cl2N6OS
• Molecular Weight: 603.58 g/mol
• Exact Mass: 602.14
• IUPAC Name: N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC#Cc1cccc(C#CCN)c1)c1nnc(C)n1-2.Cl
• InChI: InChI=1S/C31H27ClN6OS.ClH/c1-19-20(2)40-31-28(19)29(24-11-13-25(32)14-12-24)35-26(30-37-36-21(3)38(30)31)18-27(39)34-16-6-10-23-8-4-7-22(17-23)9-5-15-33;/h4,7-8,11-14,17,26H,15-16,18,33H2,1-3H3,(H,34,39);1H
• InChIKey: STSDTDHKKCSKRY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 98.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride?

The IUPAC name of N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride (CID 176728039) is N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride.

What is the SMILES notation for N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride?

The canonical SMILES for N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC#Cc1cccc(C#CCN)c1)c1nnc(C)n1-2.Cl.

What is the InChIKey of N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride?

The InChIKey is STSDTDHKKCSKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6OS.ClH/c1-19-20(2)40-31-28(19)29(24-11-13-25(32)14-12-24)35-26(30-37-36-21(3)38(30)31)18-27(39)34-16-6-10-23-8-4-7-22(17-23)9-5-15-33;/h4,7-8,11-14,17,26H,15-16,18,33H2,1-3H3,(H,34,39);1H.

What are the key properties of N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride?

N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride has a molecular weight of 603.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-aminoprop-1-ynyl)phenyl]prop-2-ynyl]-2-[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]acetamide;hydrochloride is sourced from PubChem (CID 176728039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).