(6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid

C23H31N3O6 — CID 67725043

IUPAC(6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid
SMILESCCCCN1CC(C(=O)NCOC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(=O)O
InChIInChI=1S/C21H29N3O2.C2H2O4/c1-3-4-8-24-12-15(21(25)23-13-26-2)9-17-16-6-5-7-18-20(16)14(11-22-18)10-19(17)24;3-1(4)2(5)6/h5-7,11,15,17,19,22H,3-4,8-10,12-13H2,1-2H3,(H,23,25);(H,3,4)(H,5,6)/t15?,17-,19-;/m1./s1
InChIKeyHWQNBJKULJOFGS-WBVZIVLISA-N
MW445.52 g/mol
LogP2.17
Rot. Bonds6

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

(6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid (PubChem CID 67725043) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid.

Molecular Properties

Compound Name(6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid
PubChem CID67725043
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid
SMILESCCCCN1CC(C(=O)NCOC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(=O)O
InChIInChI=1S/C21H29N3O2.C2H2O4/c1-3-4-8-24-12-15(21(25)23-13-26-2)9-17-16-6-5-7-18-20(16)14(11-22-18)10-19(17)24;3-1(4)2(5)6/h5-7,11,15,17,19,22H,3-4,8-10,12-13H2,1-2H3,(H,23,25);(H,3,4)(H,5,6)/t15?,17-,19-;/m1./s1
InChIKeyHWQNBJKULJOFGS-WBVZIVLISA-N
XLogP2.17
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57273509
1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one
CID 89164989
(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485270
(6aR,9R,10aR)-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
CID 88782793
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 10927015
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 13477284
(6aR,9S,10aR)-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 96895174
N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide
CID 90758922
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
(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
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
CID 157352500

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid?
The IUPAC name of (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid (CID 67725043) is (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid.
What is the SMILES notation for (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid?
The canonical SMILES for (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid is CCCCN1CC(C(=O)NCOC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(=O)O.
What is the InChIKey of (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid?
The InChIKey is HWQNBJKULJOFGS-WBVZIVLISA-N. The full InChI is InChI=1S/C21H29N3O2.C2H2O4/c1-3-4-8-24-12-15(21(25)23-13-26-2)9-17-16-6-5-7-18-20(16)14(11-22-18)10-19(17)24;3-1(4)2(5)6/h5-7,11,15,17,19,22H,3-4,8-10,12-13H2,1-2H3,(H,23,25);(H,3,4)(H,5,6)/t15?,17-,19-;/m1./s1.
What are the key properties of (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid?
(6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid has a molecular weight of 445.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid is sourced from PubChem (CID 67725043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).