1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

C33H47N3O4 — CID 19031021

IUPAC1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESCCN(CC)CC(O)CCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C33H47N3O4/c1-3-34(4-2)25-29(37)12-7-5-6-10-24-40-30-17-14-27(15-18-30)33(39)35-22-20-28(21-23-35)36-31-13-9-8-11-26(31)16-19-32(36)38/h8-9,11,13-15,17-18,28-29,37H,3-7,10,12,16,19-25H2,1-2H3
InChIKeyDUELXLLYXQPHON-UHFFFAOYSA-N
MW549.76 g/mol
LogP5.30
Rot. Bonds14

About 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (PubChem CID 19031021) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
PubChem CID19031021
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Name1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESCCN(CC)CC(O)CCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C33H47N3O4/c1-3-34(4-2)25-29(37)12-7-5-6-10-24-40-30-17-14-27(15-18-30)33(39)35-22-20-28(21-23-35)36-31-13-9-8-11-26(31)16-19-32(36)38/h8-9,11,13-15,17-18,28-29,37H,3-7,10,12,16,19-25H2,1-2H3
InChIKeyDUELXLLYXQPHON-UHFFFAOYSA-N
XLogP5.30
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[7-(diethylamino)heptoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19030830
1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19031205
N-[2-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]ethyl]acetamide
CID 14969551
2-acetamido-4-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]butanoic acid
CID 15285178
2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide
CID 19031213
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexanamide
CID 70046843
benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 18652637
3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile
CID 70048372
4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]benzaldehyde
CID 19030828
1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10642420
ethyl 5-[3-methoxy-4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentanoate
CID 10553681
[3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate
CID 10694843

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (CID 19031021) is 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is CCN(CC)CC(O)CCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is DUELXLLYXQPHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-3-34(4-2)25-29(37)12-7-5-6-10-24-40-30-17-14-27(15-18-30)33(39)35-22-20-28(21-23-35)36-31-13-9-8-11-26(31)16-19-32(36)38/h8-9,11,13-15,17-18,28-29,37H,3-7,10,12,16,19-25H2,1-2H3.
What are the key properties of 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 549.76 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 19031021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).