6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate

C30H38N4O5 — CID 159193149

IUPAC6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc3c(c2)CCC(=O)N3)CC1.O=C1CCc2cc(N3CCC(O)CC3)ccc2N1
InChIInChI=1S/C16H20N2O3.C14H18N2O2/c1-11(19)21-14-6-8-18(9-7-14)13-3-4-15-12(10-13)2-5-16(20)17-15;17-12-5-7-16(8-6-12)11-2-3-13-10(9-11)1-4-14(18)15-13/h3-4,10,14H,2,5-9H2,1H3,(H,17,20);2-3,9,12,17H,1,4-8H2,(H,15,18)
InChIKeyKOINGJYRNKFJPW-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.64
Rot. Bonds3

About 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate

6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate (PubChem CID 159193149) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate.

Molecular Properties

Compound Name6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate
PubChem CID159193149
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc3c(c2)CCC(=O)N3)CC1.O=C1CCc2cc(N3CCC(O)CC3)ccc2N1
InChIInChI=1S/C16H20N2O3.C14H18N2O2/c1-11(19)21-14-6-8-18(9-7-14)13-3-4-15-12(10-13)2-5-16(20)17-15;17-12-5-7-16(8-6-12)11-2-3-13-10(9-11)1-4-14(18)15-13/h3-4,10,14H,2,5-9H2,1H3,(H,17,20);2-3,9,12,17H,1,4-8H2,(H,15,18)
InChIKeyKOINGJYRNKFJPW-UHFFFAOYSA-N
XLogP3.64
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate with MolForge

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Related Compounds

6-(4-aminopiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 14627677
6-[4-[(E)-but-2-enyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236323
6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 96669721
6-[4-(3-methoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 100934263
6-[4-(4-ethylbenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 15789043
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236324
N-benzyl-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperazine-1-carboxamide
CID 110640813
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylbenzoate
CID 95047735
6-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103605924
N-(4-hydroxycyclohexyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103605870
N-(3-chlorophenyl)-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperazine-1-carboxamide
CID 110640806
6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 110640837

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate?
The IUPAC name of 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate (CID 159193149) is 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate.
What is the SMILES notation for 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate?
The canonical SMILES for 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate is CC(=O)OC1CCN(c2ccc3c(c2)CCC(=O)N3)CC1.O=C1CCc2cc(N3CCC(O)CC3)ccc2N1.
What is the InChIKey of 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate?
The InChIKey is KOINGJYRNKFJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C14H18N2O2/c1-11(19)21-14-6-8-18(9-7-14)13-3-4-15-12(10-13)2-5-16(20)17-15;17-12-5-7-16(8-6-12)11-2-3-13-10(9-11)1-4-14(18)15-13/h3-4,10,14H,2,5-9H2,1H3,(H,17,20);2-3,9,12,17H,1,4-8H2,(H,15,18).
What are the key properties of 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate?
6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate has a molecular weight of 534.66 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxypiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one;[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidin-4-yl] acetate is sourced from PubChem (CID 159193149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).