(8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C30H35N3O3 — CID 54669117

About (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54669117) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54669117
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C)c4)cc3)[C@@H]2C1
• InChI: InChI=1S/C30H35N3O3/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-32(16-5-6-17-33(26)27(29)20-34)30(35)31-25-10-3-4-11-28(25)36-2/h3-4,7-15,18,26-27,29,34H,5-6,16-17,19-20H2,1-2H3,(H,31,35)/t26-,27+,29+/m0/s1
• InChIKey: LRWWXLKKHDRYIO-YIKNKFAXSA-N
• XLogP: 5.13
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54669117) is (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C)c4)cc3)[C@@H]2C1.

What is the InChIKey of (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is LRWWXLKKHDRYIO-YIKNKFAXSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-32(16-5-6-17-33(26)27(29)20-34)30(35)31-25-10-3-4-11-28(25)36-2/h3-4,7-15,18,26-27,29,34H,5-6,16-17,19-20H2,1-2H3,(H,31,35)/t26-,27+,29+/m0/s1.

What are the key properties of (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54669117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).