1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol

C44H60N4O5 — CID 158718677

IUPAC1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol
SMILESCCC(CO)CC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCC(CO)CC(=O)C1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@]2(C)C1.CO
InChIInChI=1S/C22H30N2O2.C21H26N2O2.CH4O/c1-4-14(13-25)8-19(26)16-10-22(2)17-6-5-7-18-21(17)15(11-23-18)9-20(22)24(3)12-16;1-3-13(12-24)7-20(25)15-8-17-16-5-4-6-18-21(16)14(10-22-18)9-19(17)23(2)11-15;1-2/h5-7,11,14,16,20,23,25H,4,8-10,12-13H2,1-3H3;4-6,8,10,13,15,19,22,24H,3,7,9,11-12H2,1-2H3;2H,1H3/t14?,16?,20-,22-;13?,15?,19-;/m11./s1
InChIKeyIJQHEDFGJQNGSI-HQIKKSKKSA-N
MW724.99 g/mol
LogP5.90
Rot. Bonds10

About 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol

1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol (PubChem CID 158718677) has the molecular formula C44H60N4O5 and a molecular weight of 724.99 g/mol. Its IUPAC name is 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol.

Molecular Properties

Compound Name1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol
PubChem CID158718677
Molecular FormulaC44H60N4O5
Molecular Weight724.99 g/mol
Exact Mass724.46
IUPAC Name1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol
SMILESCCC(CO)CC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCC(CO)CC(=O)C1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@]2(C)C1.CO
InChIInChI=1S/C22H30N2O2.C21H26N2O2.CH4O/c1-4-14(13-25)8-19(26)16-10-22(2)17-6-5-7-18-21(17)15(11-23-18)9-20(22)24(3)12-16;1-3-13(12-24)7-20(25)15-8-17-16-5-4-6-18-21(16)14(10-22-18)9-19(17)23(2)11-15;1-2/h5-7,11,14,16,20,23,25H,4,8-10,12-13H2,1-3H3;4-6,8,10,13,15,19,22,24H,3,7,9,11-12H2,1-2H3;2H,1H3/t14?,16?,20-,22-;13?,15?,19-;/m11./s1
InChIKeyIJQHEDFGJQNGSI-HQIKKSKKSA-N
XLogP5.90
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 55.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol with MolForge

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Related Compounds

(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785
(6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydrochloride
CID 140541907
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methylsulfanylmethane
CID 174364920
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
CID 23333323
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
(6aS,9S)-N-hydroxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 94654100
(6aS,9R)-N-ethyl-N-(2-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166138526
potassium;sodium;(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydride;hydrate
CID 174919313

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol?
The IUPAC name of 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol (CID 158718677) is 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol.
What is the SMILES notation for 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol?
The canonical SMILES for 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol is CCC(CO)CC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCC(CO)CC(=O)C1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@]2(C)C1.CO.
What is the InChIKey of 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol?
The InChIKey is IJQHEDFGJQNGSI-HQIKKSKKSA-N. The full InChI is InChI=1S/C22H30N2O2.C21H26N2O2.CH4O/c1-4-14(13-25)8-19(26)16-10-22(2)17-6-5-7-18-21(17)15(11-23-18)9-20(22)24(3)12-16;1-3-13(12-24)7-20(25)15-8-17-16-5-4-6-18-21(16)14(10-22-18)9-19(17)23(2)11-15;1-2/h5-7,11,14,16,20,23,25H,4,8-10,12-13H2,1-3H3;4-6,8,10,13,15,19,22,24H,3,7,9,11-12H2,1-2H3;2H,1H3/t14?,16?,20-,22-;13?,15?,19-;/m11./s1.
What are the key properties of 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol?
1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol has a molecular weight of 724.99 g/mol, XLogP of 5.90, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,10aR)-7,10a-dimethyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methanol is sourced from PubChem (CID 158718677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).