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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide

C39H41ClN8O4S — CID 135273187

About 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide

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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide (PubChem CID 135273187) has the molecular formula C39H41ClN8O4S and a molecular weight of 753.33 g/mol. Its IUPAC name is 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide.

Molecular Properties

• Compound Name: 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide
• PubChem CID: 135273187
• Molecular Formula: C39H41ClN8O4S
• Molecular Weight: 753.33 g/mol
• Exact Mass: 752.27
• IUPAC Name: 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide
• SMILES: C=C1CCN(c2cnc3ccc(OCCCOCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3c2)C(=O)N1
• InChI: InChI=1S/C39H41ClN8O4S/c1-23-13-15-47(39(50)43-23)30-19-28-20-31(11-12-32(28)42-22-30)52-18-6-17-51-16-5-14-41-34(49)21-33-37-46-45-26(4)48(37)38-35(24(2)25(3)53-38)36(44-33)27-7-9-29(40)10-8-27/h7-12,19-20,22,33H,1,5-6,13-18,21H2,2-4H3,(H,41,49)(H,43,50)/t33-/m0/s1
• InChIKey: ZJAXXJZZTHPCAP-XIFFEERXSA-N
• XLogP: 7.16
• TPSA: 135.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.33
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

The IUPAC name of 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide (CID 135273187) is 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide.

What is the SMILES notation for 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

The canonical SMILES for 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide is C=C1CCN(c2cnc3ccc(OCCCOCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3c2)C(=O)N1.

What is the InChIKey of 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

The InChIKey is ZJAXXJZZTHPCAP-XIFFEERXSA-N. The full InChI is InChI=1S/C39H41ClN8O4S/c1-23-13-15-47(39(50)43-23)30-19-28-20-31(11-12-32(28)42-22-30)52-18-6-17-51-16-5-14-41-34(49)21-33-37-46-45-26(4)48(37)38-35(24(2)25(3)53-38)36(44-33)27-7-9-29(40)10-8-27/h7-12,19-20,22,33H,1,5-6,13-18,21H2,2-4H3,(H,41,49)(H,43,50)/t33-/m0/s1.

What are the key properties of 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide?

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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide has a molecular weight of 753.33 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[3-[3-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide is sourced from PubChem (CID 135273187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).