cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

About cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54669544) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Name	cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID	54669544
Molecular Formula	C30H36N2O3
Molecular Weight	472.63 g/mol
Exact Mass	472.27
IUPAC Name	cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILES	COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@@H]23)cc1
InChI	InChI=1S/C30H36N2O3/c1-35-28-11-5-4-8-23(28)15-12-22-13-16-24(17-14-22)29-26-20-31(30(34)25-9-2-3-10-25)18-6-7-19-32(26)27(29)21-33/h4-5,8,11,13-14,16-17,25-27,29,33H,2-3,6-7,9-10,18-21H2,1H3/t26-,27+,29+/m0/s1
InChIKey	QHFUEYPGOWMIIW-YIKNKFAXSA-N
XLogP	4.04
TPSA	53.01 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
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 cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54669544) is cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

What is the SMILES notation for cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The canonical SMILES for cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@@H]23)cc1.

What is the InChIKey of cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The InChIKey is QHFUEYPGOWMIIW-YIKNKFAXSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-35-28-11-5-4-8-23(28)15-12-22-13-16-24(17-14-22)29-26-20-31(30(34)25-9-2-3-10-25)18-6-7-19-32(26)27(29)21-33/h4-5,8,11,13-14,16-17,25-27,29,33H,2-3,6-7,9-10,18-21H2,1H3/t26-,27+,29+/m0/s1.

What are the key properties of cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 472.63 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54669544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).