(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C30H28N4O3 — CID 54663704

About (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663704) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 54663704
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1
• InChI: InChI=1S/C30H28N4O3/c35-19-24-26-18-33-25(9-4-10-27(33)36)29(34(26)17-20-6-5-15-31-16-20)28(24)30(37)32-23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-16,24,26,28-29,35H,17-19H2,(H,32,37)/t24-,26-,28+,29+/m1/s1
• InChIKey: TUPKZYNLOFBIBQ-DOYJQPJHSA-N
• XLogP: 3.71
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663704) is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1.

What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The InChIKey is TUPKZYNLOFBIBQ-DOYJQPJHSA-N. The full InChI is InChI=1S/C30H28N4O3/c35-19-24-26-18-33-25(9-4-10-27(33)36)29(34(26)17-20-6-5-15-31-16-20)28(24)30(37)32-23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-16,24,26,28-29,35H,17-19H2,(H,32,37)/t24-,26-,28+,29+/m1/s1.

What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).