1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane

C33H51ClN2O6 — CID 143088154

IUPAC1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane
SMILESCC.CC(=O)N1CCC(C(=O)O)CC1.CCO/C(=C/C=C\CC1CN(C)C(=O)C(CC(C)C)c2ccc(Cl)cc21)CO
InChIInChI=1S/C23H32ClNO3.C8H13NO3.C2H6/c1-5-28-19(15-26)9-7-6-8-17-14-25(4)23(27)22(12-16(2)3)20-11-10-18(24)13-21(17)20;1-6(10)9-4-2-7(3-5-9)8(11)12;1-2/h6-7,9-11,13,16-17,22,26H,5,8,12,14-15H2,1-4H3;7H,2-5H2,1H3,(H,11,12);1-2H3/b7-6-,19-9+;;
InChIKeyREPGSGXNUZQWNQ-HHOBLTEUSA-N
MW607.23 g/mol
LogP6.24
Rot. Bonds9

About 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane

1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane (PubChem CID 143088154) has the molecular formula C33H51ClN2O6 and a molecular weight of 607.23 g/mol. Its IUPAC name is 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane.

Molecular Properties

Compound Name1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane
PubChem CID143088154
Molecular FormulaC33H51ClN2O6
Molecular Weight607.23 g/mol
Exact Mass606.34
IUPAC Name1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane
SMILESCC.CC(=O)N1CCC(C(=O)O)CC1.CCO/C(=C/C=C\CC1CN(C)C(=O)C(CC(C)C)c2ccc(Cl)cc21)CO
InChIInChI=1S/C23H32ClNO3.C8H13NO3.C2H6/c1-5-28-19(15-26)9-7-6-8-17-14-25(4)23(27)22(12-16(2)3)20-11-10-18(24)13-21(17)20;1-6(10)9-4-2-7(3-5-9)8(11)12;1-2/h6-7,9-11,13,16-17,22,26H,5,8,12,14-15H2,1-4H3;7H,2-5H2,1H3,(H,11,12);1-2H3/b7-6-,19-9+;;
InChIKeyREPGSGXNUZQWNQ-HHOBLTEUSA-N
XLogP6.24
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.23
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
CID 54582322
ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
CID 59025486
7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one
CID 59025513
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350
3-(5-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202164
2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
CID 59025524
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[4-(4-chloro-2-hydroxyphenyl)piperidin-1-yl]ethanone
CID 140512858
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157

Frequently Asked Questions

What is the IUPAC name of 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane?
The IUPAC name of 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane (CID 143088154) is 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane.
What is the SMILES notation for 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane?
The canonical SMILES for 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane is CC.CC(=O)N1CCC(C(=O)O)CC1.CCO/C(=C/C=C\CC1CN(C)C(=O)C(CC(C)C)c2ccc(Cl)cc21)CO.
What is the InChIKey of 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane?
The InChIKey is REPGSGXNUZQWNQ-HHOBLTEUSA-N. The full InChI is InChI=1S/C23H32ClNO3.C8H13NO3.C2H6/c1-5-28-19(15-26)9-7-6-8-17-14-25(4)23(27)22(12-16(2)3)20-11-10-18(24)13-21(17)20;1-6(10)9-4-2-7(3-5-9)8(11)12;1-2/h6-7,9-11,13,16-17,22,26H,5,8,12,14-15H2,1-4H3;7H,2-5H2,1H3,(H,11,12);1-2H3/b7-6-,19-9+;;.
What are the key properties of 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane?
1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane has a molecular weight of 607.23 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane is sourced from PubChem (CID 143088154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).