2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate

C24H34N2O3 — CID 58708198

IUPAC2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCc2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)ccc21
InChIInChI=1S/C24H34N2O3/c1-24(2,3)16-29-23(28)26-14-12-18-15-19(10-11-21(18)26)22(27)25-13-6-8-17-7-4-5-9-20(17)25/h10-11,15,17,20H,4-9,12-14,16H2,1-3H3/t17-,20-/m1/s1
InChIKeyLFHVEZKGVDYKJO-YLJYHZDGSA-N
MW398.55 g/mol
LogP5.03
Rot. Bonds2

About 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate

2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 58708198) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
PubChem CID58708198
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCc2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)ccc21
InChIInChI=1S/C24H34N2O3/c1-24(2,3)16-29-23(28)26-14-12-18-15-19(10-11-21(18)26)22(27)25-13-6-8-17-7-4-5-9-20(17)25/h10-11,15,17,20H,4-9,12-14,16H2,1-3H3/t17-,20-/m1/s1
InChIKeyLFHVEZKGVDYKJO-YLJYHZDGSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 58707677
[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone
CID 58708097
1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61170398
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
1-(2-methylpyrrolidine-1-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61209571

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate (CID 58708198) is 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)COC(=O)N1CCc2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)ccc21.
What is the InChIKey of 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is LFHVEZKGVDYKJO-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-24(2,3)16-29-23(28)26-14-12-18-15-19(10-11-21(18)26)22(27)25-13-6-8-17-7-4-5-9-20(17)25/h10-11,15,17,20H,4-9,12-14,16H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58708198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).