(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C81H111N15O9 — CID 90861694

IUPAC(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESC=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/3C27H37N5O3/c3*1-4-11-31-17-20(26(34)32(27(35)29-5-2)12-7-10-28-15-18(3)33)13-22-21-8-6-9-23-25(21)19(16-30-23)14-24(22)31/h3*4,6,8-9,16,20,22,24,28,30H,1,5,7,10-15,17H2,2-3H3,(H,29,35)/t3*20-,22-,24-/m111/s1
InChIKeyVUYHEVGTCSFBIU-KWQOOHNASA-N
MW1438.87 g/mol
LogP8.43
Rot. Bonds30

About (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 90861694) has the molecular formula C81H111N15O9 and a molecular weight of 1438.87 g/mol. Its IUPAC name is (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID90861694
Molecular FormulaC81H111N15O9
Molecular Weight1438.87 g/mol
Exact Mass1437.87
IUPAC Name(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESC=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/3C27H37N5O3/c3*1-4-11-31-17-20(26(34)32(27(35)29-5-2)12-7-10-28-15-18(3)33)13-22-21-8-6-9-23-25(21)19(16-30-23)14-24(22)31/h3*4,6,8-9,16,20,22,24,28,30H,1,5,7,10-15,17H2,2-3H3,(H,29,35)/t3*20-,22-,24-/m111/s1
InChIKeyVUYHEVGTCSFBIU-KWQOOHNASA-N
XLogP8.43
TPSA292.62 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.87
LogP ≤ 58.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

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1,6-Dimethylcabergoline
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CID 10008654
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(3-isoquinolin-6-yl-propylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380478
6-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]piperazin-1-yl]-1-methylpyridin-2-one
CID 44447043
c-Nle4-cyclo(Asp5-Tic6-D-4,4''-Bip7-Pip8-Trp9-Lys10)-NH2
CID 73351727
1-(3-Dimethylamino-propyl)-3-ethyl-1-((6aR,9R,10aR)-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carbonyl)-urea
CID 44269058
(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(3-morpholin-4-ylpropyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 71720492
N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 2512
2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide
CID 91809285
N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide
CID 91809298
N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]propyl]acetamide
CID 91809304

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 90861694) is (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is VUYHEVGTCSFBIU-KWQOOHNASA-N. The full InChI is InChI=1S/3C27H37N5O3/c3*1-4-11-31-17-20(26(34)32(27(35)29-5-2)12-7-10-28-15-18(3)33)13-22-21-8-6-9-23-25(21)19(16-30-23)14-24(22)31/h3*4,6,8-9,16,20,22,24,28,30H,1,5,7,10-15,17H2,2-3H3,(H,29,35)/t3*20-,22-,24-/m111/s1.
What are the key properties of (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 1438.87 g/mol, XLogP of 8.43, 30 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 90861694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).