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

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

(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 167306638) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name	(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID	167306638
Molecular Formula	C35H41N3O3
Molecular Weight	551.73 g/mol
Exact Mass	551.31
IUPAC Name	(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILES	COc1ccc(NC(=O)N2CCCCN3[C@@H](C2)[C@@H](c2ccc(C#Cc4ccccc4)cc2)[C@@]3(CO)CC(C)C)cc1
InChI	InChI=1S/C35H41N3O3/c1-26(2)23-35(25-39)33(29-15-13-28(14-16-29)12-11-27-9-5-4-6-10-27)32-24-37(21-7-8-22-38(32)35)34(40)36-30-17-19-31(41-3)20-18-30/h4-6,9-10,13-20,26,32-33,39H,7-8,21-25H2,1-3H3,(H,36,40)/t32-,33+,35-/m0/s1
InChIKey	CFQWWNMKKQHYJD-UJNSZXMOSA-N
XLogP	5.97
TPSA	65.04 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 167306638) is (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CCCCN3[C@@H](C2)[C@@H](c2ccc(C#Cc4ccccc4)cc2)[C@@]3(CO)CC(C)C)cc1.

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

The InChIKey is CFQWWNMKKQHYJD-UJNSZXMOSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-26(2)23-35(25-39)33(29-15-13-28(14-16-29)12-11-27-9-5-4-6-10-27)32-24-37(21-7-8-22-38(32)35)34(40)36-30-17-19-31(41-3)20-18-30/h4-6,9-10,13-20,26,32-33,39H,7-8,21-25H2,1-3H3,(H,36,40)/t32-,33+,35-/m0/s1.

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

(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 551.73 g/mol, XLogP of 5.97, 6 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)-10-(2-methylpropyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 167306638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).