bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)

C184H242N28O26 — CID 157072715

IUPACbis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)
SMILESC=CCN1C[C@H](C(=O)N(CCCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/2C27H36N4O3.5C26H34N4O4/c2*1-4-12-30-17-20(26(33)31(27(34)28-5-2)13-7-6-9-18(3)32)14-22-21-10-8-11-23-25(21)19(16-29-23)15-24(22)30;5*1-4-10-29-16-19(25(32)30(26(33)27-5-2)11-7-12-34-17(3)31)13-21-20-8-6-9-22-24(20)18(15-28-22)14-23(21)29/h2*4,8,10-11,16,20,22,24,29H,1,5-7,9,12-15,17H2,2-3H3,(H,28,34);5*4,6,8-9,15,19,21,23,28H,1,5,7,10-14,16H2,2-3H3,(H,27,33)/t2*20-,22-,24-;5*19-,21-,23-/m1111111/s1
InChIKeyACPSAWPRCDQREC-RKNKETDUSA-N
MW3262.13 g/mol
LogP23.98
Rot. Bonds58

About bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)

bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate) (PubChem CID 157072715) has the molecular formula C184H242N28O26 and a molecular weight of 3262.13 g/mol. Its IUPAC name is bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate).

Molecular Properties

Compound Namebis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)
PubChem CID157072715
Molecular FormulaC184H242N28O26
Molecular Weight3262.13 g/mol
Exact Mass3259.85
IUPAC Namebis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)
SMILESC=CCN1C[C@H](C(=O)N(CCCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/2C27H36N4O3.5C26H34N4O4/c2*1-4-12-30-17-20(26(33)31(27(34)28-5-2)13-7-6-9-18(3)32)14-22-21-10-8-11-23-25(21)19(16-29-23)15-24(22)30;5*1-4-10-29-16-19(25(32)30(26(33)27-5-2)11-7-12-34-17(3)31)13-21-20-8-6-9-22-24(20)18(15-28-22)14-23(21)29/h2*4,8,10-11,16,20,22,24,29H,1,5-7,9,12-15,17H2,2-3H3,(H,28,34);5*4,6,8-9,15,19,21,23,28H,1,5,7,10-14,16H2,2-3H3,(H,27,33)/t2*20-,22-,24-;5*19-,21-,23-/m1111111/s1
InChIKeyACPSAWPRCDQREC-RKNKETDUSA-N
XLogP23.98
TPSA644.72 Ų
H-Bond Donors14
H-Bond Acceptors33
Rotatable Bonds58
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003262.13
LogP ≤ 523.98
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1033

Analyze bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate) with MolForge

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Launch Full Analysis

Related Compounds

(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 73354247
(6aS,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(6aS,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 73707468
Ergoloid
CID 90661668
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 146047982
(6aR,9R,10aR)-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;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 69721716
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline;(6aR,9R,10aR)-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 70125615
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 87609766
CID 87645406
CID 87645406
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
(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
(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(5-oxohexanoylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 90866186
(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(5-oxohexanoylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 90869807

Frequently Asked Questions

What is the IUPAC name of bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)?
The IUPAC name of bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate) (CID 157072715) is bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate).
What is the SMILES notation for bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)?
The canonical SMILES for bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate) is C=CCN1C[C@H](C(=O)N(CCCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)?
The InChIKey is ACPSAWPRCDQREC-RKNKETDUSA-N. The full InChI is InChI=1S/2C27H36N4O3.5C26H34N4O4/c2*1-4-12-30-17-20(26(33)31(27(34)28-5-2)13-7-6-9-18(3)32)14-22-21-10-8-11-23-25(21)19(16-29-23)15-24(22)30;5*1-4-10-29-16-19(25(32)30(26(33)27-5-2)11-7-12-34-17(3)31)13-21-20-8-6-9-22-24(20)18(15-28-22)14-23(21)29/h2*4,8,10-11,16,20,22,24,29H,1,5-7,9,12-15,17H2,2-3H3,(H,28,34);5*4,6,8-9,15,19,21,23,28H,1,5,7,10-14,16H2,2-3H3,(H,27,33)/t2*20-,22-,24-;5*19-,21-,23-/m1111111/s1.
What are the key properties of bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)?
bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate) has a molecular weight of 3262.13 g/mol, XLogP of 23.98, 58 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate) is sourced from PubChem (CID 157072715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).