cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C27H34N2O2 — CID 70701244

IUPACcyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESCc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1
InChIInChI=1S/C27H34N2O2/c1-19-7-9-20(10-8-19)21-11-13-22(14-12-21)26-24-17-28(27(31)23-5-4-6-23)15-2-3-16-29(24)25(26)18-30/h7-14,23-26,30H,2-6,15-18H2,1H3/t24-,25-,26+/m0/s1
InChIKeyGQKVQLQRVTVDTE-KKUQBAQOSA-N
MW418.58 g/mol
LogP4.21
Rot. Bonds4

About cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 70701244) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID70701244
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Namecyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESCc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1
InChIInChI=1S/C27H34N2O2/c1-19-7-9-20(10-8-19)21-11-13-22(14-12-21)26-24-17-28(27(31)23-5-4-6-23)15-2-3-16-29(24)25(26)18-30/h7-14,23-26,30H,2-6,15-18H2,1H3/t24-,25-,26+/m0/s1
InChIKeyGQKVQLQRVTVDTE-KKUQBAQOSA-N
XLogP4.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone with MolForge

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Related Compounds

4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669424
cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669428
cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410
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
(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667485
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-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668049
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54669000

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The IUPAC name of cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 70701244) is cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.
What is the SMILES notation for cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The canonical SMILES for cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1.
What is the InChIKey of cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The InChIKey is GQKVQLQRVTVDTE-KKUQBAQOSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-19-7-9-20(10-8-19)21-11-13-22(14-12-21)26-24-17-28(27(31)23-5-4-6-23)15-2-3-16-29(24)25(26)18-30/h7-14,23-26,30H,2-6,15-18H2,1H3/t24-,25-,26+/m0/s1.
What are the key properties of cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 418.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 70701244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).