(8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

About (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54668006) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name	(8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID	54668006
Molecular Formula	C26H38N4O2
Molecular Weight	438.62 g/mol
Exact Mass	438.30
IUPAC Name	(8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILES	CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1
InChI	InChI=1S/C26H38N4O2/c1-28(2)15-7-8-20-11-13-21(14-12-20)25-23-18-29(26(32)27-22-9-3-4-10-22)16-5-6-17-30(23)24(25)19-31/h11-14,22-25,31H,3-6,9-10,15-19H2,1-2H3,(H,27,32)/t23-,24-,25+/m1/s1
InChIKey	QNXDHZLMYFAEPW-SDHSZQHLSA-N
XLogP	2.48
TPSA	59.05 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	2.48
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 (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54668006) is (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1.

What is the InChIKey of (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is QNXDHZLMYFAEPW-SDHSZQHLSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-28(2)15-7-8-20-11-13-21(14-12-20)25-23-18-29(26(32)27-22-9-3-4-10-22)16-5-6-17-30(23)24(25)19-31/h11-14,22-25,31H,3-6,9-10,15-19H2,1-2H3,(H,27,32)/t23-,24-,25+/m1/s1.

What are the key properties of (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 438.62 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S)-N-cyclopentyl-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54668006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).