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

C29H37N3O3 — CID 54669424

IUPAC4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)CCCCN4[C@H]3CO)cc2)cc1
InChIInChI=1S/C29H37N3O3/c1-30(2)28(34)24-14-10-21(11-15-24)20-8-12-22(13-9-20)27-25-18-31(29(35)23-6-5-7-23)16-3-4-17-32(25)26(27)19-33/h8-15,23,25-27,33H,3-7,16-19H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyUBQMYOICBCQCLI-PVHODMMVSA-N
MW475.63 g/mol
LogP3.61
Rot. Bonds5

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

4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54669424) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54669424
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)CCCCN4[C@H]3CO)cc2)cc1
InChIInChI=1S/C29H37N3O3/c1-30(2)28(34)24-14-10-21(11-15-24)20-8-12-22(13-9-20)27-25-18-31(29(35)23-6-5-7-23)16-3-4-17-32(25)26(27)19-33/h8-15,23,25-27,33H,3-7,16-19H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyUBQMYOICBCQCLI-PVHODMMVSA-N
XLogP3.61
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-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,9R,10S)-6-(cyclopropanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667212
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669528
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
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-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667223
4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667224
4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667227
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
2-(dimethylamino)-1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54667776
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 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (CID 54669424) is 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)CCCCN4[C@H]3CO)cc2)cc1.
What is the InChIKey of 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is UBQMYOICBCQCLI-PVHODMMVSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-30(2)28(34)24-14-10-21(11-15-24)20-8-12-22(13-9-20)27-25-18-31(29(35)23-6-5-7-23)16-3-4-17-32(25)26(27)19-33/h8-15,23,25-27,33H,3-7,16-19H2,1-2H3/t25-,26+,27+/m1/s1.
What are the key properties of 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 475.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54669424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).