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

C31H34N2OS — CID 126186538

About (1S,2R,10R,11R,12S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-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-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126186538) has the molecular formula C31H34N2OS and a molecular weight of 482.69 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-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-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126186538
• Molecular Formula: C31H34N2OS
• Molecular Weight: 482.69 g/mol
• Exact Mass: 482.24
• IUPAC Name: (1S,2R,10R,11R,12S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: Cc1ccccc1CSCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C31H34N2OS/c1-20-7-5-6-10-25(20)19-35-16-15-32-31(34)24-13-14-27-26(18-24)28-22-11-12-23(17-22)29(28)30(33-27)21-8-3-2-4-9-21/h2-10,13-14,18,22-23,28-30,33H,11-12,15-17,19H2,1H3,(H,32,34)/t22-,23-,28-,29+,30-/m0/s1
• InChIKey: QNBFLOIVRGDTOX-TVHGEUBISA-N
• XLogP: 6.95
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.69
LogP ≤ 5	6.95
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-[(2-methylphenyl)methylsulfanyl]ethyl]-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-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126186538) is (1S,2R,10R,11R,12S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-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-[(2-methylphenyl)methylsulfanyl]ethyl]-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-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is Cc1ccccc1CSCCNC(=O)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-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is QNBFLOIVRGDTOX-TVHGEUBISA-N. The full InChI is InChI=1S/C31H34N2OS/c1-20-7-5-6-10-25(20)19-35-16-15-32-31(34)24-13-14-27-26(18-24)28-22-11-12-23(17-22)29(28)30(33-27)21-8-3-2-4-9-21/h2-10,13-14,18,22-23,28-30,33H,11-12,15-17,19H2,1H3,(H,32,34)/t22-,23-,28-,29+,30-/m0/s1.

What are the key properties of (1S,2R,10R,11R,12S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-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-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 482.69 g/mol, XLogP of 6.95, 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-[(2-methylphenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126186538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).