(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C26H37N3O2 — CID 54667796

IUPAC(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1
InChIInChI=1S/C26H37N3O2/c1-2-3-4-9-20-12-14-21(15-13-20)25-23-18-28(26(31)27-22-10-5-6-11-22)16-7-8-17-29(23)24(25)19-30/h12-15,22-25,30H,2-3,5-8,10-11,16-19H2,1H3,(H,27,31)/t23-,24+,25-/m0/s1
InChIKeyVEJUUUNBDDGZGR-GVAUOCQISA-N
MW423.60 g/mol
LogP3.71
Rot. Bonds4

About (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667796) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54667796
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1
InChIInChI=1S/C26H37N3O2/c1-2-3-4-9-20-12-14-21(15-13-20)25-23-18-28(26(31)27-22-10-5-6-11-22)16-7-8-17-29(23)24(25)19-30/h12-15,22-25,30H,2-3,5-8,10-11,16-19H2,1H3,(H,27,31)/t23-,24+,25-/m0/s1
InChIKeyVEJUUUNBDDGZGR-GVAUOCQISA-N
XLogP3.71
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(8S,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668494
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668737
[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669292
[(8S,9R,10S)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667515
(8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667354
(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668225
(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668226
(8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669072
(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669071
(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
[(8R,9R,10R)-6-benzylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666877

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667796) is (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1.
What is the InChIKey of (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is VEJUUUNBDDGZGR-GVAUOCQISA-N. The full InChI is InChI=1S/C26H37N3O2/c1-2-3-4-9-20-12-14-21(15-13-20)25-23-18-28(26(31)27-22-10-5-6-11-22)16-7-8-17-29(23)24(25)19-30/h12-15,22-25,30H,2-3,5-8,10-11,16-19H2,1H3,(H,27,31)/t23-,24+,25-/m0/s1.
What are the key properties of (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).