(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H41N3O9 — CID 157253456

IUPAC(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)NC3CCCC3O)CN(C)[C@@H]1C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N3O2.C6H8O7/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,18+,19?,21+,22?;/m0./s1
InChIKeyAWPIJXPDTSWJHE-PNYIUOBCSA-N
MW587.67 g/mol
LogP1.96
Rot. Bonds8

About (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 157253456) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID157253456
Molecular FormulaC30H41N3O9
Molecular Weight587.67 g/mol
Exact Mass587.28
IUPAC Name(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)NC3CCCC3O)CN(C)[C@@H]1C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N3O2.C6H8O7/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,18+,19?,21+,22?;/m0./s1
InChIKeyAWPIJXPDTSWJHE-PNYIUOBCSA-N
XLogP1.96
TPSA189.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 157253456) is (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)NC3CCCC3O)CN(C)[C@@H]1C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is AWPIJXPDTSWJHE-PNYIUOBCSA-N. The full InChI is InChI=1S/C24H33N3O2.C6H8O7/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,18+,19?,21+,22?;/m0./s1.
What are the key properties of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 587.67 g/mol, XLogP of 1.96, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 157253456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).