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

C29H30N2O3 — CID 126128137

About (1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-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-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126128137) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-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-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126128137
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: (1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c(OC)c1
• InChI: InChI=1S/C29H30N2O3/c1-33-21-11-13-24(25(16-21)34-2)31-29(32)20-10-12-23-22(15-20)26-18-8-9-19(14-18)27(26)28(30-23)17-6-4-3-5-7-17/h3-7,10-13,15-16,18-19,26-28,30H,8-9,14H2,1-2H3,(H,31,32)/t18-,19-,26-,27+,28+/m0/s1
• InChIKey: WSRKNIZYPHKTKZ-ZWCJKYAOSA-N
• XLogP: 6.25
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-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-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126128137) is (1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c(OC)c1.

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

The InChIKey is WSRKNIZYPHKTKZ-ZWCJKYAOSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-33-21-11-13-24(25(16-21)34-2)31-29(32)20-10-12-23-22(15-20)26-18-8-9-19(14-18)27(26)28(30-23)17-6-4-3-5-7-17/h3-7,10-13,15-16,18-19,26-28,30H,8-9,14H2,1-2H3,(H,31,32)/t18-,19-,26-,27+,28+/m0/s1.

What are the key properties of (1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-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-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126128137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).