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

C22H31N3O6 — CID 24837809

IUPAC2-[(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
SMILESCN1C[C@H](CCN)CC2c3cccc4c3c(cn4C)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H25N3.C4H6O6/c1-20-10-12(6-7-19)8-15-14-4-3-5-16-18(14)13(9-17(15)20)11-21(16)2;5-1(3(7)8)2(6)4(9)10/h3-5,11-12,15,17H,6-10,19H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15?,17-;1-,2-/m11/s1
InChIKeyJQZCHCPBQUAINA-LRLUNQEHSA-N
MW433.51 g/mol
LogP0.36
Rot. Bonds5

About 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

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 (PubChem CID 24837809) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID24837809
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-[(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
SMILESCN1C[C@H](CCN)CC2c3cccc4c3c(cn4C)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H25N3.C4H6O6/c1-20-10-12(6-7-19)8-15-14-4-3-5-16-18(14)13(9-17(15)20)11-21(16)2;5-1(3(7)8)2(6)4(9)10/h3-5,11-12,15,17H,6-10,19H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15?,17-;1-,2-/m11/s1
InChIKeyJQZCHCPBQUAINA-LRLUNQEHSA-N
XLogP0.36
TPSA149.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 24837813
2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate
CID 56986789
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
3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 23844126
[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
CID 56632261
benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
CID 91507582
benzyl N-[1-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl]carbamate
CID 70303848
N-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]piperidine-1-carboxamide
CID 156599345
1-[(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-2-morpholin-4-ylethanone
CID 54282584
(6aR,9S)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 54418825
3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea
CID 88663835
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@H](CCN)CC2c3cccc4c3c(cn4C)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is JQZCHCPBQUAINA-LRLUNQEHSA-N. The full InChI is InChI=1S/C18H25N3.C4H6O6/c1-20-10-12(6-7-19)8-15-14-4-3-5-16-18(14)13(9-17(15)20)11-21(16)2;5-1(3(7)8)2(6)4(9)10/h3-5,11-12,15,17H,6-10,19H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15?,17-;1-,2-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 433.51 g/mol, XLogP of 0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24837809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).