(4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione

C16H17NO3 — CID 154815492

IUPAC(4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccccc1[C@H]1CC(=O)N=C2CCCC(=O)C21
InChIInChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11,16H,4,6-7,9H2,1H3/t11-,16?/m1/s1
InChIKeyIXENIRJPGZPUPK-ZVDHGWRTSA-N
MW271.32 g/mol
LogP2.52
Rot. Bonds2

About (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione

(4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 154815492) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID154815492
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccccc1[C@H]1CC(=O)N=C2CCCC(=O)C21
InChIInChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11,16H,4,6-7,9H2,1H3/t11-,16?/m1/s1
InChIKeyIXENIRJPGZPUPK-ZVDHGWRTSA-N
XLogP2.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxyphenyl)cycloheptan-1-one
CID 44718991
methyl (4R)-4-(2-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7426711
(9aR,10S)-10-(3,4-dimethoxyphenyl)-7,8,9a,10-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 7112685
1-methoxy-2-(2-methylcyclopropyl)benzene
CID 12651013
propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
cis-(1R,2R)-2-(2-methoxyphenyl)cyclopropan-1-amine
CID 39235873
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393
(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7272175
(4R)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydrocyclopenta[g]quinolin-2-one
CID 973947
4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 10754643
1-[(1R,2R)-2-chlorocyclohexyl]-2-methoxybenzene
CID 101108843

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione (CID 154815492) is (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione is COc1ccccc1[C@H]1CC(=O)N=C2CCCC(=O)C21.
What is the InChIKey of (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is IXENIRJPGZPUPK-ZVDHGWRTSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11,16H,4,6-7,9H2,1H3/t11-,16?/m1/s1.
What are the key properties of (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione?
(4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 271.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 154815492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).