(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

C24H32N2O2 — CID 17426182

IUPAC(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC3CCCCC32)CC1
InChIInChI=1S/C24H32N2O2/c27-23(13-12-19-7-2-1-3-8-19)25-17-14-21(15-18-25)24(28)26-16-6-10-20-9-4-5-11-22(20)26/h1-3,7-8,12-13,20-22H,4-6,9-11,14-18H2/b13-12+
InChIKeyHZIYRBARCDAVND-OUKQBFOZSA-N
MW380.53 g/mol
LogP4.12
Rot. Bonds3

About (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 17426182) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID17426182
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC3CCCCC32)CC1
InChIInChI=1S/C24H32N2O2/c27-23(13-12-19-7-2-1-3-8-19)25-17-14-21(15-18-25)24(28)26-16-6-10-20-9-4-5-11-22(20)26/h1-3,7-8,12-13,20-22H,4-6,9-11,14-18H2/b13-12+
InChIKeyHZIYRBARCDAVND-OUKQBFOZSA-N
XLogP4.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 55889163
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 55966988
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-[4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 43064167
(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86958240
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 17426182) is (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCCC3CCCCC32)CC1.
What is the InChIKey of (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is HZIYRBARCDAVND-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H32N2O2/c27-23(13-12-19-7-2-1-3-8-19)25-17-14-21(15-18-25)24(28)26-16-6-10-20-9-4-5-11-22(20)26/h1-3,7-8,12-13,20-22H,4-6,9-11,14-18H2/b13-12+.
What are the key properties of (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 380.53 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 17426182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).