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

C35H40N2O4 — CID 177361295

IUPACethane;[(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
SMILESC=C/C=C(\C)COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@]1(C)c1cccc2[nH]ccc12.CC
InChIInChI=1S/C33H34N2O4.C2H6/c1-6-10-20(2)19-39-32(37)30-21(3)35-27-17-22(23-11-7-8-14-29(23)38-5)18-28(36)31(27)33(30,4)25-12-9-13-26-24(25)15-16-34-26;1-2/h6-16,22,34-35H,1,17-19H2,2-5H3;1-2H3/b20-10+;/t22-,33+;/m1./s1
InChIKeyIITDQBQIJRXKKS-TVDOSNOHSA-N
MW552.72 g/mol
LogP7.41
Rot. Bonds7

About 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

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 (PubChem CID 177361295) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[(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
PubChem CID177361295
Molecular FormulaC35H40N2O4
Molecular Weight552.72 g/mol
Exact Mass552.30
IUPAC Nameethane;[(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
SMILESC=C/C=C(\C)COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@]1(C)c1cccc2[nH]ccc12.CC
InChIInChI=1S/C33H34N2O4.C2H6/c1-6-10-20(2)19-39-32(37)30-21(3)35-27-17-22(23-11-7-8-14-29(23)38-5)18-28(36)31(27)33(30,4)25-12-9-13-26-24(25)15-16-34-26;1-2/h6-16,22,34-35H,1,17-19H2,2-5H3;1-2H3/b20-10+;/t22-,33+;/m1./s1
InChIKeyIITDQBQIJRXKKS-TVDOSNOHSA-N
XLogP7.41
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
propan-2-yl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188209
(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360860
cyclopentyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1044104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C)COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@]1(C)c1cccc2[nH]ccc12.CC.
What is the InChIKey of 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?
The InChIKey is IITDQBQIJRXKKS-TVDOSNOHSA-N. The full InChI is InChI=1S/C33H34N2O4.C2H6/c1-6-10-20(2)19-39-32(37)30-21(3)35-27-17-22(23-11-7-8-14-29(23)38-5)18-28(36)31(27)33(30,4)25-12-9-13-26-24(25)15-16-34-26;1-2/h6-16,22,34-35H,1,17-19H2,2-5H3;1-2H3/b20-10+;/t22-,33+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 552.72 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177361295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).