1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

C31H29N3O5 — CID 177361316

IUPAC1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1ncco1)C2(C)c1cccc2[nH]ccc12
InChIInChI=1S/C31H29N3O5/c1-18-28(30(36)39-17-27-33-13-14-38-27)31(2,22-8-6-9-23-21(22)11-12-32-23)29-24(34-18)15-19(16-25(29)35)20-7-4-5-10-26(20)37-3/h4-14,19,32,34H,15-17H2,1-3H3/t19-,31?/m1/s1
InChIKeyMBYJGTUCMTYZLC-MFUYNUFSSA-N
MW523.59 g/mol
LogP5.44
Rot. Bonds6

About 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 177361316) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID177361316
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1ncco1)C2(C)c1cccc2[nH]ccc12
InChIInChI=1S/C31H29N3O5/c1-18-28(30(36)39-17-27-33-13-14-38-27)31(2,22-8-6-9-23-21(22)11-12-32-23)29-24(34-18)15-19(16-25(29)35)20-7-4-5-10-26(20)37-3/h4-14,19,32,34H,15-17H2,1-3H3/t19-,31?/m1/s1
InChIKeyMBYJGTUCMTYZLC-MFUYNUFSSA-N
XLogP5.44
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethane;[(2E)-2-methylpenta-2,4-dienyl] (4R,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 177361295
ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium
CID 177361322
[(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361192
ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate
CID 177361223
cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361334
methyl 4-(6-fluoro-1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361335
oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361209
ethyl 4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23745750
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
propyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5162230
(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489317
cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361206

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 177361316) is 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1ncco1)C2(C)c1cccc2[nH]ccc12.
What is the InChIKey of 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is MBYJGTUCMTYZLC-MFUYNUFSSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-18-28(30(36)39-17-27-33-13-14-38-27)31(2,22-8-6-9-23-21(22)11-12-32-23)29-24(34-18)15-19(16-25(29)35)20-7-4-5-10-26(20)37-3/h4-14,19,32,34H,15-17H2,1-3H3/t19-,31?/m1/s1.
What are the key properties of 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 177361316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).