(4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one

C21H26N4O3 — CID 135748387

IUPAC(4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(O)=C(C(=O)N3CCNCC3)[C@@H]2c2cccnc2)C1
InChIInChI=1S/C21H26N4O3/c1-21(2)10-14-17(15(26)11-21)16(13-4-3-5-23-12-13)18(19(27)24-14)20(28)25-8-6-22-7-9-25/h3-5,12,16-17,22,27H,6-11H2,1-2H3/t16-,17?/m1/s1
InChIKeyKHRMCZUEHYYFDZ-TZHYSIJRSA-N
MW382.46 g/mol
LogP1.83
Rot. Bonds2

About (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one

(4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one (PubChem CID 135748387) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
PubChem CID135748387
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(O)=C(C(=O)N3CCNCC3)[C@@H]2c2cccnc2)C1
InChIInChI=1S/C21H26N4O3/c1-21(2)10-14-17(15(26)11-21)16(13-4-3-5-23-12-13)18(19(27)24-14)20(28)25-8-6-22-7-9-25/h3-5,12,16-17,22,27H,6-11H2,1-2H3/t16-,17?/m1/s1
InChIKeyKHRMCZUEHYYFDZ-TZHYSIJRSA-N
XLogP1.83
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90962812
methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91574143
2-(2-aminoethoxymethyl)-N-ethyl-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91119794
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
CID 90953263
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
3-(1,3,3-trimethylpyrrolidin-2-yl)pyridine
CID 13292849
(4-methyl-3-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119401446
2-hydroxy-1-piperazin-1-yl-2-pyridin-3-ylpropan-1-one
CID 82510529
1-(4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 129301457
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422

Frequently Asked Questions

What is the IUPAC name of (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
The IUPAC name of (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one (CID 135748387) is (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2C(=NC(O)=C(C(=O)N3CCNCC3)[C@@H]2c2cccnc2)C1.
What is the InChIKey of (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
The InChIKey is KHRMCZUEHYYFDZ-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2)10-14-17(15(26)11-21)16(13-4-3-5-23-12-13)18(19(27)24-14)20(28)25-8-6-22-7-9-25/h3-5,12,16-17,22,27H,6-11H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
(4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one has a molecular weight of 382.46 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135748387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).