(6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid

C27H38N2O3 — CID 67725475

IUPAC(6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCOC1(c2[nH]c3cccc4c3c2C[C@@H]2[C@@H]4CC(C(=O)O)CN2CC(C)C)CCCCCC1
InChIInChI=1S/C27H38N2O3/c1-17(2)15-29-16-18(26(30)31)13-20-19-9-8-10-22-24(19)21(14-23(20)29)25(28-22)27(32-3)11-6-4-5-7-12-27/h8-10,17-18,20,23,28H,4-7,11-16H2,1-3H3,(H,30,31)/t18?,20-,23-/m1/s1
InChIKeyBQFUAQSWMABZMB-JSNZXPNTSA-N
MW438.61 g/mol
LogP5.43
Rot. Bonds5

About (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid

(6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid (PubChem CID 67725475) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
PubChem CID67725475
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCOC1(c2[nH]c3cccc4c3c2C[C@@H]2[C@@H]4CC(C(=O)O)CN2CC(C)C)CCCCCC1
InChIInChI=1S/C27H38N2O3/c1-17(2)15-29-16-18(26(30)31)13-20-19-9-8-10-22-24(19)21(14-23(20)29)25(28-22)27(32-3)11-6-4-5-7-12-27/h8-10,17-18,20,23,28H,4-7,11-16H2,1-3H3,(H,30,31)/t18?,20-,23-/m1/s1
InChIKeyBQFUAQSWMABZMB-JSNZXPNTSA-N
XLogP5.43
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid with MolForge

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Related Compounds

(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxylic acid
CID 70526136
methyl (6aR,9S)-7-ethyl-5-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57121188
methyl (6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57142187
methyl (6aR,9R,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 67885467
(6aR,10aR)-7-ethyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 57193212
methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57227232
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxamide
CID 70536326
(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid
CID 70042103
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 144653655
cyclohexyl (6aR,9R)-7-ethyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrochloride
CID 67833447

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The IUPAC name of (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid (CID 67725475) is (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid.
What is the SMILES notation for (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The canonical SMILES for (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid is COC1(c2[nH]c3cccc4c3c2C[C@@H]2[C@@H]4CC(C(=O)O)CN2CC(C)C)CCCCCC1.
What is the InChIKey of (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The InChIKey is BQFUAQSWMABZMB-JSNZXPNTSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-17(2)15-29-16-18(26(30)31)13-20-19-9-8-10-22-24(19)21(14-23(20)29)25(28-22)27(32-3)11-6-4-5-7-12-27/h8-10,17-18,20,23,28H,4-7,11-16H2,1-3H3,(H,30,31)/t18?,20-,23-/m1/s1.
What are the key properties of (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
(6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid has a molecular weight of 438.61 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-5-(1-methoxycycloheptyl)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid is sourced from PubChem (CID 67725475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).