4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide

C29H38N2O4 — CID 59248945

IUPAC4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)NC2CCCCC2)(C4)C3)C1c1cccc2c1OCO2
InChIInChI=1S/C29H38N2O4/c1-28(2)25(21-9-6-10-22-24(21)35-16-34-22)31(27(28)33)23-18-11-17-12-19(23)15-29(13-17,14-18)26(32)30-20-7-4-3-5-8-20/h6,9-10,17-20,23,25H,3-5,7-8,11-16H2,1-2H3,(H,30,32)
InChIKeyJOVNVJBLGROVLH-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.97
Rot. Bonds4

About 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide

4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide (PubChem CID 59248945) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide
PubChem CID59248945
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)NC2CCCCC2)(C4)C3)C1c1cccc2c1OCO2
InChIInChI=1S/C29H38N2O4/c1-28(2)25(21-9-6-10-22-24(21)35-16-34-22)31(27(28)33)23-18-11-17-12-19(23)15-29(13-17,14-18)26(32)30-20-7-4-3-5-8-20/h6,9-10,17-20,23,25H,3-5,7-8,11-16H2,1-2H3,(H,30,32)
InChIKeyJOVNVJBLGROVLH-UHFFFAOYSA-N
XLogP4.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid
CID 59248948
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide
CID 59248940
(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxamide
CID 46184586
(3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid
CID 46184591
N-cyclohexyl-4-(methylamino)adamantane-1-carboxamide
CID 144523078
4-[[1-[(2-chlorophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]-N-cyclohexyladamantane-1-carboxamide
CID 71246342
4-(adamantane-1-carbonylamino)-N-cyclohexylpiperidine-1-carboxamide
CID 3218392
(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 6936160
N-[(1R,3R)-3-methylcyclohexyl]adamantane-1-carboxamide
CID 94043121
N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403451
N-[1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-3-yl]-4-hydroxyadamantane-1-carboxamide
CID 69184886
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide?
The IUPAC name of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide (CID 59248945) is 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide?
The canonical SMILES for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide is CC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)NC2CCCCC2)(C4)C3)C1c1cccc2c1OCO2.
What is the InChIKey of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide?
The InChIKey is JOVNVJBLGROVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-28(2)25(21-9-6-10-22-24(21)35-16-34-22)31(27(28)33)23-18-11-17-12-19(23)15-29(13-17,14-18)26(32)30-20-7-4-3-5-8-20/h6,9-10,17-20,23,25H,3-5,7-8,11-16H2,1-2H3,(H,30,32).
What are the key properties of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide?
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide has a molecular weight of 478.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide is sourced from PubChem (CID 59248945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).