1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate

C49H66N4O6 — CID 157201370

IUPAC1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
SMILESCC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2ccccc12.COC(=O)C1CCN(C(=O)CC(c2c[nH]c3ccccc23)C(C)C)C2CCCCC12
InChIInChI=1S/C25H34N2O3.C24H32N2O3/c1-16(2)20(21-15-26-22-10-6-4-8-17(21)22)14-24(28)27-13-12-19(25(29)30-3)18-9-5-7-11-23(18)27;1-15(2)19(20-14-25-21-9-5-3-7-16(20)21)13-23(27)26-12-11-18(24(28)29)17-8-4-6-10-22(17)26/h4,6,8,10,15-16,18-20,23,26H,5,7,9,11-14H2,1-3H3;3,5,7,9,14-15,17-19,22,25H,4,6,8,10-13H2,1-2H3,(H,28,29)
InChIKeyAQVJJMXOIPIRIZ-UHFFFAOYSA-N
MW807.09 g/mol
LogP9.67
Rot. Bonds10

About 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate

1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate (PubChem CID 157201370) has the molecular formula C49H66N4O6 and a molecular weight of 807.09 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Name1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
PubChem CID157201370
Molecular FormulaC49H66N4O6
Molecular Weight807.09 g/mol
Exact Mass806.50
IUPAC Name1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
SMILESCC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2ccccc12.COC(=O)C1CCN(C(=O)CC(c2c[nH]c3ccccc23)C(C)C)C2CCCCC12
InChIInChI=1S/C25H34N2O3.C24H32N2O3/c1-16(2)20(21-15-26-22-10-6-4-8-17(21)22)14-24(28)27-13-12-19(25(29)30-3)18-9-5-7-11-23(18)27;1-15(2)19(20-14-25-21-9-5-3-7-16(20)21)13-23(27)26-12-11-18(24(28)29)17-8-4-6-10-22(17)26/h4,6,8,10,15-16,18-20,23,26H,5,7,9,11-14H2,1-3H3;3,5,7,9,14-15,17-19,22,25H,4,6,8,10-13H2,1-2H3,(H,28,29)
InChIKeyAQVJJMXOIPIRIZ-UHFFFAOYSA-N
XLogP9.67
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.09
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate with MolForge

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Related Compounds

Ci-988
CID 108187
3-(1H-indol-3-yl)-N-(3-{methyl[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino}propyl)propanamide
CID 11156231
PD-135118
CID 14802520
Trp-Trp-Trp
CID 44398561
Apicidin F
CID 72945291
NMe-Phe-Lys-Pro-D-Cha-Trp-D-Arg-CO2H
CID 10328378
N-{(S)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propyl}-succinamic acid
CID 14802522
4-[(R)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoylamino]-1-phenylethylamino]-4-oxobutyric acid
CID 14802539
4-[[(2R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 44354100
DprwFwLL-NH2
CID 44576250
DwFwLL-NH2
CID 44576251
N-{(R)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propyl}-succinamic acid
CID 14802521

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The IUPAC name of 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate (CID 157201370) is 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The canonical SMILES for 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate is CC(C)C(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2ccccc12.COC(=O)C1CCN(C(=O)CC(c2c[nH]c3ccccc23)C(C)C)C2CCCCC12.
What is the InChIKey of 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The InChIKey is AQVJJMXOIPIRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.C24H32N2O3/c1-16(2)20(21-15-26-22-10-6-4-8-17(21)22)14-24(28)27-13-12-19(25(29)30-3)18-9-5-7-11-23(18)27;1-15(2)19(20-14-25-21-9-5-3-7-16(20)21)13-23(27)26-12-11-18(24(28)29)17-8-4-6-10-22(17)26/h4,6,8,10,15-16,18-20,23,26H,5,7,9,11-14H2,1-3H3;3,5,7,9,14-15,17-19,22,25H,4,6,8,10-13H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate has a molecular weight of 807.09 g/mol, XLogP of 9.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;methyl 1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 157201370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).