(1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

C31H29NO4 — CID 10600744

About (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

(1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (PubChem CID 10600744) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

• Compound Name: (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
• PubChem CID: 10600744
• Molecular Formula: C31H29NO4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.21
• IUPAC Name: (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
• SMILES: C=C(C(=O)N1C[C@@H]2[C@@]3(c4ccccc4)CC[C@H](c4ccccc43)[C@]2(C(=O)O)C1)c1ccccc1OC
• InChI: InChI=1S/C31H29NO4/c1-20(22-12-7-9-15-26(22)36-2)28(33)32-18-27-30(21-10-4-3-5-11-21)17-16-25(31(27,19-32)29(34)35)23-13-6-8-14-24(23)30/h3-15,25,27H,1,16-19H2,2H3,(H,34,35)/t25-,27-,30-,31-/m1/s1
• InChIKey: UMLXJXCOOBRTMY-RSQMPJMXSA-N
• XLogP: 5.12
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?

The IUPAC name of (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (CID 10600744) is (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.

What is the SMILES notation for (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?

The canonical SMILES for (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is C=C(C(=O)N1C[C@@H]2[C@@]3(c4ccccc4)CC[C@H](c4ccccc43)[C@]2(C(=O)O)C1)c1ccccc1OC.

What is the InChIKey of (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?

The InChIKey is UMLXJXCOOBRTMY-RSQMPJMXSA-N. The full InChI is InChI=1S/C31H29NO4/c1-20(22-12-7-9-15-26(22)36-2)28(33)32-18-27-30(21-10-4-3-5-11-21)17-16-25(31(27,19-32)29(34)35)23-13-6-8-14-24(23)30/h3-15,25,27H,1,16-19H2,2H3,(H,34,35)/t25-,27-,30-,31-/m1/s1.

What are the key properties of (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?

(1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 10600744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).