(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

C25H32N2O4 — CID 1094521

IUPAC(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C25H32N2O4/c1-15-21(24(30)27-10-6-5-7-11-27)22(16-8-9-18(28)20(12-16)31-4)23-17(26-15)13-25(2,3)14-19(23)29/h8-9,12,22,26,28H,5-7,10-11,13-14H2,1-4H3/t22-/m1/s1
InChIKeyAQEXSXNFGRHZJX-JOCHJYFZSA-N
MW424.54 g/mol
LogP4.02
Rot. Bonds3

About (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 1094521) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID1094521
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C25H32N2O4/c1-15-21(24(30)27-10-6-5-7-11-27)22(16-8-9-18(28)20(12-16)31-4)23-17(26-15)13-25(2,3)14-19(23)29/h8-9,12,22,26,28H,5-7,10-11,13-14H2,1-4H3/t22-/m1/s1
InChIKeyAQEXSXNFGRHZJX-JOCHJYFZSA-N
XLogP4.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2938613
4-(4-fluorophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 3464795
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1309120
(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1316781
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014866
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
cyclohexyl 4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2869787
(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135904121
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460
4-(5-bromo-2-methoxyphenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2937317

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 1094521) is (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is AQEXSXNFGRHZJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-15-21(24(30)27-10-6-5-7-11-27)22(16-8-9-18(28)20(12-16)31-4)23-17(26-15)13-25(2,3)14-19(23)29/h8-9,12,22,26,28H,5-7,10-11,13-14H2,1-4H3/t22-/m1/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 424.54 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 1094521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).