(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H37N3O3 — CID 54667061

About (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667061) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667061
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C#CCC(C)C)cc4)[C@@H]3C2)cc1
• InChI: InChI=1S/C29H37N3O3/c1-21(2)7-6-8-22-9-11-23(12-10-22)28-26-19-31(17-4-5-18-32(26)27(28)20-33)29(34)30-24-13-15-25(35-3)16-14-24/h9-16,21,26-28,33H,4-5,7,17-20H2,1-3H3,(H,30,34)/t26-,27-,28+/m0/s1
• InChIKey: KWABQMVVYZLQHG-HZFUHODCSA-N
• XLogP: 4.55
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667061) is (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C#CCC(C)C)cc4)[C@@H]3C2)cc1.

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

The InChIKey is KWABQMVVYZLQHG-HZFUHODCSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-21(2)7-6-8-22-9-11-23(12-10-22)28-26-19-31(17-4-5-18-32(26)27(28)20-33)29(34)30-24-13-15-25(35-3)16-14-24/h9-16,21,26-28,33H,4-5,7,17-20H2,1-3H3,(H,30,34)/t26-,27-,28+/m0/s1.

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

(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).