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

C30H32N2O2 — CID 126174727

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

(1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126174727) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)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,10S,11R,12S)-N-[2-(4-methoxyphenyl)ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126174727
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: (1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1
• InChI: InChI=1S/C30H32N2O2/c1-34-24-12-7-19(8-13-24)15-16-31-30(33)23-11-14-26-25(18-23)27-21-9-10-22(17-21)28(27)29(32-26)20-5-3-2-4-6-20/h2-8,11-14,18,21-22,27-29,32H,9-10,15-17H2,1H3,(H,31,33)/t21-,22-,27-,28+,29+/m0/s1
• InChIKey: RLUDNLNMTSEUOK-HNDRIHRZSA-N
• XLogP: 5.96
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)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,10S,11R,12S)-N-[2-(4-methoxyphenyl)ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126174727) is (1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)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,10S,11R,12S)-N-[2-(4-methoxyphenyl)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,10S,11R,12S)-N-[2-(4-methoxyphenyl)ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1.

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

The InChIKey is RLUDNLNMTSEUOK-HNDRIHRZSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-34-24-12-7-19(8-13-24)15-16-31-30(33)23-11-14-26-25(18-23)27-21-9-10-22(17-21)28(27)29(32-26)20-5-3-2-4-6-20/h2-8,11-14,18,21-22,27-29,32H,9-10,15-17H2,1H3,(H,31,33)/t21-,22-,27-,28+,29+/m0/s1.

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

(1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)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 452.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)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 126174727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).