3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

C30H39N3O3 — CID 54669528

IUPAC3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1
InChIInChI=1S/C30H39N3O3/c1-31(2)29(35)25-11-7-10-24(18-25)21-12-14-22(15-13-21)28-26-19-32(30(36)23-8-3-4-9-23)16-5-6-17-33(26)27(28)20-34/h7,10-15,18,23,26-28,34H,3-6,8-9,16-17,19-20H2,1-2H3/t26-,27-,28+/m0/s1
InChIKeyXMLJQETZAVMGAZ-HZFUHODCSA-N
MW489.66 g/mol
LogP4.00
Rot. Bonds5

About 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54669528) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54669528
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1
InChIInChI=1S/C30H39N3O3/c1-31(2)29(35)25-11-7-10-24(18-25)21-12-14-22(15-13-21)28-26-19-32(30(36)23-8-3-4-9-23)16-5-6-17-33(26)27(28)20-34/h7,10-15,18,23,26-28,34H,3-6,8-9,16-17,19-20H2,1-2H3/t26-,27-,28+/m0/s1
InChIKeyXMLJQETZAVMGAZ-HZFUHODCSA-N
XLogP4.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide 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
4-[4-[(8S,9R,10S)-6-(cyclopropanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667212
cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666808
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
3-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54668988
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
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54650884
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668049
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54651035
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 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (CID 54669528) is 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1.
What is the InChIKey of 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is XMLJQETZAVMGAZ-HZFUHODCSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-31(2)29(35)25-11-7-10-24(18-25)21-12-14-22(15-13-21)28-26-19-32(30(36)23-8-3-4-9-23)16-5-6-17-33(26)27(28)20-34/h7,10-15,18,23,26-28,34H,3-6,8-9,16-17,19-20H2,1-2H3/t26-,27-,28+/m0/s1.
What are the key properties of 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 489.66 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54669528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).