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

C29H37N3O3 — CID 54667106

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

(8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667106) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667106
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: (8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)cc1
• InChI: InChI=1S/C29H37N3O3/c1-35-25-15-13-24(14-16-25)30-29(34)31-17-5-6-18-32-26(19-31)28(27(32)20-33)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h7,9-16,26-28,33H,2-6,8,17-20H2,1H3,(H,30,34)/t26-,27-,28+/m0/s1
• InChIKey: ULGZNNLGMKATND-HZFUHODCSA-N
• XLogP: 5.11
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667106) is (8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)cc1.

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

The InChIKey is ULGZNNLGMKATND-HZFUHODCSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-35-25-15-13-24(14-16-25)30-29(34)31-17-5-6-18-32-26(19-31)28(27(32)20-33)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h7,9-16,26-28,33H,2-6,8,17-20H2,1H3,(H,30,34)/t26-,27-,28+/m0/s1.

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

(8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).