(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid

C20H25N3O5 — CID 70365507

IUPAC(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid
SMILESCN1CC(C(N)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)CCC(=O)O
InChIInChI=1S/C16H19N3O.C4H6O4/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19;5-3(6)1-2-4(7)8/h2-4,7,10,12,14,18H,5-6,8H2,1H3,(H2,17,20);1-2H2,(H,5,6)(H,7,8)/t10?,12?,14-;/m1./s1
InChIKeyRSCDMCVWMPWDOY-XSQZMJFISA-N
MW387.44 g/mol
LogP1.55
Rot. Bonds4

About (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid

(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid (PubChem CID 70365507) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid.

Molecular Properties

Compound Name(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid
PubChem CID70365507
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid
SMILESCN1CC(C(N)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)CCC(=O)O
InChIInChI=1S/C16H19N3O.C4H6O4/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19;5-3(6)1-2-4(7)8/h2-4,7,10,12,14,18H,5-6,8H2,1H3,(H2,17,20);1-2H2,(H,5,6)(H,7,8)/t10?,12?,14-;/m1./s1
InChIKeyRSCDMCVWMPWDOY-XSQZMJFISA-N
XLogP1.55
TPSA136.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57273509
(6aR,9S)-N,N-diethyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12917894
(6aR,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57002395
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
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
[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 54474973
2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
CID 57264883
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 6509746

Frequently Asked Questions

What is the IUPAC name of (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid?
The IUPAC name of (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid (CID 70365507) is (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid.
What is the SMILES notation for (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid?
The canonical SMILES for (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid is CN1CC(C(N)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)CCC(=O)O.
What is the InChIKey of (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid?
The InChIKey is RSCDMCVWMPWDOY-XSQZMJFISA-N. The full InChI is InChI=1S/C16H19N3O.C4H6O4/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19;5-3(6)1-2-4(7)8/h2-4,7,10,12,14,18H,5-6,8H2,1H3,(H2,17,20);1-2H2,(H,5,6)(H,7,8)/t10?,12?,14-;/m1./s1.
What are the key properties of (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid?
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid has a molecular weight of 387.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid is sourced from PubChem (CID 70365507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).