N-(7-aminoheptyl)-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]acetamide;hydrochloride

C26H34Cl2N6OS — CID 169003593

About N-(7-aminoheptyl)-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]acetamide;hydrochloride

N-(7-aminoheptyl)-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]acetamide;hydrochloride (PubChem CID 169003593) has the molecular formula C26H34Cl2N6OS and a molecular weight of 549.57 g/mol. Its IUPAC name is N-(7-aminoheptyl)-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]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7-aminoheptyl)-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]acetamide;hydrochloride
• PubChem CID: 169003593
• Molecular Formula: C26H34Cl2N6OS
• Molecular Weight: 549.57 g/mol
• Exact Mass: 548.19
• IUPAC Name: N-(7-aminoheptyl)-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]acetamide;hydrochloride
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCN)c1nnc(C)n1-2.Cl
• InChI: InChI=1S/C26H33ClN6OS.ClH/c1-16-17(2)35-26-23(16)24(19-9-11-20(27)12-10-19)30-21(25-32-31-18(3)33(25)26)15-22(34)29-14-8-6-4-5-7-13-28;/h9-12,21H,4-8,13-15,28H2,1-3H3,(H,29,34);1H/t21-;/m0./s1
• InChIKey: YLNNUEPIODSFGR-BOXHHOBZSA-N
• XLogP: 5.64
• TPSA: 98.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(7-aminoheptyl)-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]acetamide;hydrochloride?

The IUPAC name of N-(7-aminoheptyl)-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]acetamide;hydrochloride (CID 169003593) is N-(7-aminoheptyl)-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]acetamide;hydrochloride.

What is the SMILES notation for N-(7-aminoheptyl)-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]acetamide;hydrochloride?

The canonical SMILES for N-(7-aminoheptyl)-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]acetamide;hydrochloride is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCN)c1nnc(C)n1-2.Cl.

What is the InChIKey of N-(7-aminoheptyl)-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]acetamide;hydrochloride?

The InChIKey is YLNNUEPIODSFGR-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H33ClN6OS.ClH/c1-16-17(2)35-26-23(16)24(19-9-11-20(27)12-10-19)30-21(25-32-31-18(3)33(25)26)15-22(34)29-14-8-6-4-5-7-13-28;/h9-12,21H,4-8,13-15,28H2,1-3H3,(H,29,34);1H/t21-;/m0./s1.

What are the key properties of N-(7-aminoheptyl)-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]acetamide;hydrochloride?

N-(7-aminoheptyl)-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]acetamide;hydrochloride has a molecular weight of 549.57 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-aminoheptyl)-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]acetamide;hydrochloride is sourced from PubChem (CID 169003593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).