methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate

C26H36N2O3 — CID 158714004

IUPACmethyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate
SMILESC=C1CC(=O)Cc2ccc(C(=O)OC)cc2N1C1CCN(C2CCCCCCC2)CC1
InChIInChI=1S/C26H36N2O3/c1-19-16-24(29)17-20-10-11-21(26(30)31-2)18-25(20)28(19)23-12-14-27(15-13-23)22-8-6-4-3-5-7-9-22/h10-11,18,22-23H,1,3-9,12-17H2,2H3
InChIKeyHSDWZIOJJTYJJB-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.89
Rot. Bonds3

About methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate

methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate (PubChem CID 158714004) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate
PubChem CID158714004
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Namemethyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate
SMILESC=C1CC(=O)Cc2ccc(C(=O)OC)cc2N1C1CCN(C2CCCCCCC2)CC1
InChIInChI=1S/C26H36N2O3/c1-19-16-24(29)17-20-10-11-21(26(30)31-2)18-25(20)28(19)23-12-14-27(15-13-23)22-8-6-4-3-5-7-9-22/h10-11,18,22-23H,1,3-9,12-17H2,2H3
InChIKeyHSDWZIOJJTYJJB-UHFFFAOYSA-N
XLogP4.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate with MolForge

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Related Compounds

1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid
CID 158714002
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
methyl 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-2,3-dihydroindole-5-carboxylate
CID 55515343
potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide
CID 157335236
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
1-(1-cyclooctylpiperidin-4-yl)-5-fluoro-2-methylidene-4H-quinolin-3-one
CID 159541442
methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate
CID 163639285
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
CID 68732666
methyl 2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-benzoxazole-5-carboxylate
CID 66905434
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate?
The IUPAC name of methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate (CID 158714004) is methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate.
What is the SMILES notation for methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate?
The canonical SMILES for methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate is C=C1CC(=O)Cc2ccc(C(=O)OC)cc2N1C1CCN(C2CCCCCCC2)CC1.
What is the InChIKey of methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate?
The InChIKey is HSDWZIOJJTYJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-19-16-24(29)17-20-10-11-21(26(30)31-2)18-25(20)28(19)23-12-14-27(15-13-23)22-8-6-4-3-5-7-9-22/h10-11,18,22-23H,1,3-9,12-17H2,2H3.
What are the key properties of methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate?
methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylate is sourced from PubChem (CID 158714004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).