N-[3-(3-aminopropyl)phenyl]-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

C28H30Cl2N6OS — CID 169003690

About N-[3-(3-aminopropyl)phenyl]-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-[3-(3-aminopropyl)phenyl]-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 169003690) has the molecular formula C28H30Cl2N6OS and a molecular weight of 569.56 g/mol. Its IUPAC name is N-[3-(3-aminopropyl)phenyl]-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-[3-(3-aminopropyl)phenyl]-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: 169003690
• Molecular Formula: C28H30Cl2N6OS
• Molecular Weight: 569.56 g/mol
• Exact Mass: 568.16
• IUPAC Name: N-[3-(3-aminopropyl)phenyl]-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)Nc1cccc(CCCN)c1)c1nnc(C)n1-2.Cl
• InChI: InChI=1S/C28H29ClN6OS.ClH/c1-16-17(2)37-28-25(16)26(20-9-11-21(29)12-10-20)32-23(27-34-33-18(3)35(27)28)15-24(36)31-22-8-4-6-19(14-22)7-5-13-30;/h4,6,8-12,14,23H,5,7,13,15,30H2,1-3H3,(H,31,36);1H/t23-;/m0./s1
• InChIKey: WLSOUYUWKZTQIJ-BQAIUKQQSA-N
• XLogP: 6.14
• TPSA: 98.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropyl)phenyl]-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-[3-(3-aminopropyl)phenyl]-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 169003690) is N-[3-(3-aminopropyl)phenyl]-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-[3-(3-aminopropyl)phenyl]-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-[3-(3-aminopropyl)phenyl]-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)Nc1cccc(CCCN)c1)c1nnc(C)n1-2.Cl.

What is the InChIKey of N-[3-(3-aminopropyl)phenyl]-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 WLSOUYUWKZTQIJ-BQAIUKQQSA-N. The full InChI is InChI=1S/C28H29ClN6OS.ClH/c1-16-17(2)37-28-25(16)26(20-9-11-21(29)12-10-20)32-23(27-34-33-18(3)35(27)28)15-24(36)31-22-8-4-6-19(14-22)7-5-13-30;/h4,6,8-12,14,23H,5,7,13,15,30H2,1-3H3,(H,31,36);1H/t23-;/m0./s1.

What are the key properties of N-[3-(3-aminopropyl)phenyl]-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-[3-(3-aminopropyl)phenyl]-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 569.56 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-aminopropyl)phenyl]-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 169003690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).