(1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C30H32N2OS — CID 126187061

About (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126187061) has the molecular formula C30H32N2OS and a molecular weight of 468.67 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126187061
• Molecular Formula: C30H32N2OS
• Molecular Weight: 468.67 g/mol
• Exact Mass: 468.22
• IUPAC Name: (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(NCCSCc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C30H32N2OS/c33-30(31-15-16-34-19-20-7-3-1-4-8-20)24-13-14-26-25(18-24)27-22-11-12-23(17-22)28(27)29(32-26)21-9-5-2-6-10-21/h1-10,13-14,18,22-23,27-29,32H,11-12,15-17,19H2,(H,31,33)/t22-,23-,27-,28+,29-/m0/s1
• InChIKey: VSDXNTRLZUVVEJ-NSNMTAISSA-N
• XLogP: 6.65
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The IUPAC name of (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126187061) is (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

What is the SMILES notation for (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NCCSCc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is VSDXNTRLZUVVEJ-NSNMTAISSA-N. The full InChI is InChI=1S/C30H32N2OS/c33-30(31-15-16-34-19-20-7-3-1-4-8-20)24-13-14-26-25(18-24)27-22-11-12-23(17-22)28(27)29(32-26)21-9-5-2-6-10-21/h1-10,13-14,18,22-23,27-29,32H,11-12,15-17,19H2,(H,31,33)/t22-,23-,27-,28+,29-/m0/s1.

What are the key properties of (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

(1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 468.67 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126187061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).