(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H30N4O2 — CID 54669027

IUPAC(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESN#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccccc5)CCCCN4[C@H]3CO)cc2)c1
InChIInChI=1S/C29H30N4O2/c30-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-32(15-4-5-16-33(26)27(28)20-34)29(35)31-25-9-2-1-3-10-25/h1-3,6-14,17,26-28,34H,4-5,15-16,19-20H2,(H,31,35)/t26-,27+,28-/m1/s1
InChIKeyXVJXRFRHWWJGLK-OZNIXHKMSA-N
MW466.59 g/mol
LogP4.68
Rot. Bonds4

About (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54669027) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54669027
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESN#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccccc5)CCCCN4[C@H]3CO)cc2)c1
InChIInChI=1S/C29H30N4O2/c30-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-32(15-4-5-16-33(26)27(28)20-34)29(35)31-25-9-2-1-3-10-25/h1-3,6-14,17,26-28,34H,4-5,15-16,19-20H2,(H,31,35)/t26-,27+,28-/m1/s1
InChIKeyXVJXRFRHWWJGLK-OZNIXHKMSA-N
XLogP4.68
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667401
(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,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667398
(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667010
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
3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
CID 54666792
(8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668405
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668190
(8R,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54666701
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54669027) is (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccccc5)CCCCN4[C@H]3CO)cc2)c1.
What is the InChIKey of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is XVJXRFRHWWJGLK-OZNIXHKMSA-N. The full InChI is InChI=1S/C29H30N4O2/c30-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-32(15-4-5-16-33(26)27(28)20-34)29(35)31-25-9-2-1-3-10-25/h1-3,6-14,17,26-28,34H,4-5,15-16,19-20H2,(H,31,35)/t26-,27+,28-/m1/s1.
What are the key properties of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54669027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).