(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one

C20H22N2O4 — CID 135904121

IUPAC(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)ccc1O
InChIInChI=1S/C20H22N2O4/c1-10-16-17(11-5-6-13(23)15(7-11)25-4)18-12(21-19(16)26-22-10)8-20(2,3)9-14(18)24/h5-7,17,21,23H,8-9H2,1-4H3/t17-/m0/s1
InChIKeyVAEBJCXHBDOHKI-KRWDZBQOSA-N
MW354.41 g/mol
LogP3.90
Rot. Bonds2

About (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135904121) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID135904121
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)ccc1O
InChIInChI=1S/C20H22N2O4/c1-10-16-17(11-5-6-13(23)15(7-11)25-4)18-12(21-19(16)26-22-10)8-20(2,3)9-14(18)24/h5-7,17,21,23H,8-9H2,1-4H3/t17-/m0/s1
InChIKeyVAEBJCXHBDOHKI-KRWDZBQOSA-N
XLogP3.90
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one 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

(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906205
(4S,7S)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136743546
(4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136743547
4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 2948573
(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879540
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653491
(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
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746390
(4S,7S)-4-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746389
5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535160
(4R,7R)-4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911328
5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535065

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (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) is (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one is COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)ccc1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is VAEBJCXHBDOHKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-10-16-17(11-5-6-13(23)15(7-11)25-4)18-12(21-19(16)26-22-10)8-20(2,3)9-14(18)24/h5-7,17,21,23H,8-9H2,1-4H3/t17-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 354.41 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135904121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).