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

C130H175N25O15 — CID 91235659

IUPAC(6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/5C26H35N5O3/c5*1-4-11-30-16-19(25(33)31(26(34)27-5-2)12-7-10-28-17(3)32)13-21-20-8-6-9-22-24(20)18(15-29-22)14-23(21)30/h5*4,6,8-9,15,19,21,23,29H,1,5,7,10-14,16H2,2-3H3,(H,27,34)(H,28,32)/t5*19-,21-,23-/m11111/s1
InChIKeyUZQQLAHNBCHRRQ-IUSFZVLDSA-N
MW2327.99 g/mol
LogP13.84
Rot. Bonds40

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

(6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 91235659) has the molecular formula C130H175N25O15 and a molecular weight of 2327.99 g/mol. Its IUPAC name is (6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID91235659
Molecular FormulaC130H175N25O15
Molecular Weight2327.99 g/mol
Exact Mass2326.37
IUPAC Name(6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/5C26H35N5O3/c5*1-4-11-30-16-19(25(33)31(26(34)27-5-2)12-7-10-28-17(3)32)13-21-20-8-6-9-22-24(20)18(15-29-22)14-23(21)30/h5*4,6,8-9,15,19,21,23,29H,1,5,7,10-14,16H2,2-3H3,(H,27,34)(H,28,32)/t5*19-,21-,23-/m11111/s1
InChIKeyUZQQLAHNBCHRRQ-IUSFZVLDSA-N
XLogP13.84
TPSA487.70 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.99
LogP ≤ 513.84
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

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-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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

Cabergoline
CID 54746
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
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
(6aR,9R)-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 20610888
Ergoline-8-carboxamide, 6-methyl-N-(1-methylethyl)-N-(((1-methylethyl)amino)carbonyl)-, (8-beta)-
CID 3067387
Ergoline-8-carboxamide, N-(1-methylethyl)-N-(((1-methylethyl)amino)carbonyl)-6-propyl-, (8-beta)-
CID 3067406
Ergoline-8-carboxamide, N-cyclohexyl-N-((cyclohexylamino)carbonyl)-6-(2-propenyl)-, (8-beta)-
CID 3067408
Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-propyl-, (8-beta)-
CID 3067410
Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(1-methylethyl)-, (8-beta)-
CID 3067411
Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((methylamino)carbonyl)-6-(2-propenyl)-,(8-beta)-
CID 3079832
Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((phenylamino)carbonyl)-6-(2-propenyl)-,(8-beta)-
CID 3079833
Des-N-allyl cabergoline
CID 9979008

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 91235659) is (6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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-(3-acetamidopropyl)-N-(ethylcarbamoyl)-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(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(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-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is UZQQLAHNBCHRRQ-IUSFZVLDSA-N. The full InChI is InChI=1S/5C26H35N5O3/c5*1-4-11-30-16-19(25(33)31(26(34)27-5-2)12-7-10-28-17(3)32)13-21-20-8-6-9-22-24(20)18(15-29-22)14-23(21)30/h5*4,6,8-9,15,19,21,23,29H,1,5,7,10-14,16H2,2-3H3,(H,27,34)(H,28,32)/t5*19-,21-,23-/m11111/s1.
What are the key properties of (6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 2327.99 g/mol, XLogP of 13.84, 40 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 91235659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).