bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide

C60H85N9O3 — CID 91029235

IUPACbis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc(NC)c3CC[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/2C20H27N3O.C20H31N3O/c2*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23;1-4-10-23-13-15(12-22-14(2)24)11-18-16-6-5-7-19(21-3)17(16)8-9-20(18)23/h2*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24);5-7,15,18,20-21H,4,8-13H2,1-3H3,(H,22,24)/t2*14-,17+,19+;15-,18+,20+/m000/s1
InChIKeyIAJKYBIFZBSORY-REQDYXEYSA-N
MW980.40 g/mol
LogP9.08
Rot. Bonds13

About bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide

bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide (PubChem CID 91029235) has the molecular formula C60H85N9O3 and a molecular weight of 980.40 g/mol. Its IUPAC name is bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide.

Molecular Properties

Compound Namebis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide
PubChem CID91029235
Molecular FormulaC60H85N9O3
Molecular Weight980.40 g/mol
Exact Mass979.68
IUPAC Namebis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc(NC)c3CC[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/2C20H27N3O.C20H31N3O/c2*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23;1-4-10-23-13-15(12-22-14(2)24)11-18-16-6-5-7-19(21-3)17(16)8-9-20(18)23/h2*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24);5-7,15,18,20-21H,4,8-13H2,1-3H3,(H,22,24)/t2*14-,17+,19+;15-,18+,20+/m000/s1
InChIKeyIAJKYBIFZBSORY-REQDYXEYSA-N
XLogP9.08
TPSA140.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.40
LogP ≤ 59.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide with MolForge

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Related Compounds

(+)-Lysergic acid diethylamide
CID 5761
(6aR,9S)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide
CID 638252
CY 208-243
CID 58144
Fce 23884
CID 65898
Amesergide
CID 9821951
Fce 22716
CID 125720
N-Demethyl-LSD
CID 169713
(S)-1-(2-aza-bicyclo[2.2.2]octan-2-yl)-2-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-1H-indol-5-yl)-2-methylpropan-1-one
CID 10231401
D-Lysergic acid N,N-diethylamide
CID 3981
((8beta)-9,10-Didehydro-6-methylergolin-8-yl)(1-pyrrolidinyl)methanone
CID 200628
N-Ethylnorlysergic acid N,N-diethylamide
CID 44457783
Ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-6-(2-propen-1-yl)-, (8beta)-
CID 15227511

Frequently Asked Questions

What is the IUPAC name of bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide?
The IUPAC name of bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide (CID 91029235) is bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide.
What is the SMILES notation for bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide?
The canonical SMILES for bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide is CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc(NC)c3CC[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide?
The InChIKey is IAJKYBIFZBSORY-REQDYXEYSA-N. The full InChI is InChI=1S/2C20H27N3O.C20H31N3O/c2*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23;1-4-10-23-13-15(12-22-14(2)24)11-18-16-6-5-7-19(21-3)17(16)8-9-20(18)23/h2*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24);5-7,15,18,20-21H,4,8-13H2,1-3H3,(H,22,24)/t2*14-,17+,19+;15-,18+,20+/m000/s1.
What are the key properties of bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide?
bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide has a molecular weight of 980.40 g/mol, XLogP of 9.08, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);N-[[(2S,4aR,10bR)-7-(methylamino)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]methyl]acetamide is sourced from PubChem (CID 91029235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).