cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C26H33N3O2 — CID 54669428

IUPACcyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(C1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1
InChIInChI=1S/C26H33N3O2/c30-18-24-25(21-9-7-19(8-10-21)20-11-13-27-14-12-20)23-17-28(15-3-4-16-29(23)24)26(31)22-5-1-2-6-22/h7-14,22-25,30H,1-6,15-18H2/t23-,24-,25-/m1/s1
InChIKeyMJXRCPXBIJRDBA-UBFVSLLYSA-N
MW419.57 g/mol
LogP3.69
Rot. Bonds4

About cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54669428) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID54669428
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Namecyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(C1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1
InChIInChI=1S/C26H33N3O2/c30-18-24-25(21-9-7-19(8-10-21)20-11-13-27-14-12-20)23-17-28(15-3-4-16-29(23)24)26(31)22-5-1-2-6-22/h7-14,22-25,30H,1-6,15-18H2/t23-,24-,25-/m1/s1
InChIKeyMJXRCPXBIJRDBA-UBFVSLLYSA-N
XLogP3.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone 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

cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
(8S,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668494
4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669424
cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666808
4-[4-[(8S,9R,10S)-6-(cyclopropanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667212
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669528
1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666618
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666613
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The IUPAC name of cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54669428) is cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.
What is the SMILES notation for cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The canonical SMILES for cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is O=C(C1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1.
What is the InChIKey of cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The InChIKey is MJXRCPXBIJRDBA-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H33N3O2/c30-18-24-25(21-9-7-19(8-10-21)20-11-13-27-14-12-20)23-17-28(15-3-4-16-29(23)24)26(31)22-5-1-2-6-22/h7-14,22-25,30H,1-6,15-18H2/t23-,24-,25-/m1/s1.
What are the key properties of cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 419.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54669428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).