4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one

C23H28N2O4 — CID 5140147

IUPAC4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one
SMILESCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=CCCC(=O)C32)ccc1O
InChIInChI=1S/C23H28N2O4/c1-14-20(23(28)25-11-4-3-5-12-25)21(15-9-10-17(26)19(13-15)29-2)22-16(24-14)7-6-8-18(22)27/h7,9-10,13,21-22,24,26H,3-6,8,11-12H2,1-2H3
InChIKeyYETCYLBIKDNWRS-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.24
Rot. Bonds3

About 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one

4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one (PubChem CID 5140147) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one
PubChem CID5140147
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one
SMILESCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=CCCC(=O)C32)ccc1O
InChIInChI=1S/C23H28N2O4/c1-14-20(23(28)25-11-4-3-5-12-25)21(15-9-10-17(26)19(13-15)29-2)22-16(24-14)7-6-8-18(22)27/h7,9-10,13,21-22,24,26H,3-6,8,11-12H2,1-2H3
InChIKeyYETCYLBIKDNWRS-UHFFFAOYSA-N
XLogP3.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one with MolForge

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Related Compounds

4-(3-fluorophenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one
CID 4099241
methyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4284679
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1094521
ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4747969
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
cyclohexyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069321
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899
cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4233053
4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2938613
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5045436

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one (CID 5140147) is 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one is COc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=CCCC(=O)C32)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one?
The InChIKey is YETCYLBIKDNWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-20(23(28)25-11-4-3-5-12-25)21(15-9-10-17(26)19(13-15)29-2)22-16(24-14)7-6-8-18(22)27/h7,9-10,13,21-22,24,26H,3-6,8,11-12H2,1-2H3.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one?
4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one has a molecular weight of 396.49 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 5140147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).