[(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate

C27H36N2O4 — CID 70156849

IUPAC[(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate
SMILESCCCC(=O)OCC1C[C@H]2c3cccc4c3c(cn4C(=O)CCC)C[C@@H]2N(C(=O)CCC)C1
InChIInChI=1S/C27H36N2O4/c1-4-8-24(30)28-15-18(17-33-26(32)10-6-3)13-21-20-11-7-12-22-27(20)19(14-23(21)28)16-29(22)25(31)9-5-2/h7,11-12,16,18,21,23H,4-6,8-10,13-15,17H2,1-3H3/t18?,21-,23-/m0/s1
InChIKeyOCZMIIPRASSCTO-BUQVANKGSA-N
MW452.60 g/mol
LogP5.08
Rot. Bonds8

About [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate

[(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate (PubChem CID 70156849) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate.

Molecular Properties

Compound Name[(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate
PubChem CID70156849
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate
SMILESCCCC(=O)OCC1C[C@H]2c3cccc4c3c(cn4C(=O)CCC)C[C@@H]2N(C(=O)CCC)C1
InChIInChI=1S/C27H36N2O4/c1-4-8-24(30)28-15-18(17-33-26(32)10-6-3)13-21-20-11-7-12-22-27(20)19(14-23(21)28)16-29(22)25(31)9-5-2/h7,11-12,16,18,21,23H,4-6,8-10,13-15,17H2,1-3H3/t18?,21-,23-/m0/s1
InChIKeyOCZMIIPRASSCTO-BUQVANKGSA-N
XLogP5.08
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate with MolForge

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Related Compounds

ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate
CID 163285468
[(6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 11794958
(6aR,9S)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 54418825
4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 12818190
butanedioic acid;cyclohexyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 67833286
butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 67833283
2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 22839906
[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
CID 56632261
2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 24837809
2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate
CID 57019369
[2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 70429961
1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate
CID 57060447

Frequently Asked Questions

What is the IUPAC name of [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate?
The IUPAC name of [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate (CID 70156849) is [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate.
What is the SMILES notation for [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate?
The canonical SMILES for [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate is CCCC(=O)OCC1C[C@H]2c3cccc4c3c(cn4C(=O)CCC)C[C@@H]2N(C(=O)CCC)C1.
What is the InChIKey of [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate?
The InChIKey is OCZMIIPRASSCTO-BUQVANKGSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-4-8-24(30)28-15-18(17-33-26(32)10-6-3)13-21-20-11-7-12-22-27(20)19(14-23(21)28)16-29(22)25(31)9-5-2/h7,11-12,16,18,21,23H,4-6,8-10,13-15,17H2,1-3H3/t18?,21-,23-/m0/s1.
What are the key properties of [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate?
[(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate has a molecular weight of 452.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate is sourced from PubChem (CID 70156849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).