3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile

C29H30N4O2 — CID 54668866

IUPAC3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H30N4O2/c30-18-22-4-3-5-25(16-22)23-6-8-24(9-7-23)29-26-19-32(14-1-2-15-33(26)27(29)20-34)28(35)17-21-10-12-31-13-11-21/h3-13,16,26-27,29,34H,1-2,14-15,17,19-20H2/t26-,27+,29-/m0/s1
InChIKeyDPTKBUJKCZTPNA-GKRYNVPLSA-N
MW466.59 g/mol
LogP3.61
Rot. Bonds5

About 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile

3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile (PubChem CID 54668866) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
PubChem CID54668866
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H30N4O2/c30-18-22-4-3-5-25(16-22)23-6-8-24(9-7-23)29-26-19-32(14-1-2-15-33(26)27(29)20-34)28(35)17-21-10-12-31-13-11-21/h3-13,16,26-27,29,34H,1-2,14-15,17,19-20H2/t26-,27+,29-/m0/s1
InChIKeyDPTKBUJKCZTPNA-GKRYNVPLSA-N
XLogP3.61
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile 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

1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54668934
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
(8R,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669028
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669027
(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667404
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667401
(8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667398
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
CID 54668922
3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
CID 54666792
cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410
cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669428

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile (CID 54668866) is 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)c1.
What is the InChIKey of 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
The InChIKey is DPTKBUJKCZTPNA-GKRYNVPLSA-N. The full InChI is InChI=1S/C29H30N4O2/c30-18-22-4-3-5-25(16-22)23-6-8-24(9-7-23)29-26-19-32(14-1-2-15-33(26)27(29)20-34)28(35)17-21-10-12-31-13-11-21/h3-13,16,26-27,29,34H,1-2,14-15,17,19-20H2/t26-,27+,29-/m0/s1.
What are the key properties of 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile?
3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile has a molecular weight of 466.59 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 54668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).