(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

C60H82N10O8 — CID 90869807

IUPAC(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
SMILESC=CCN1C[C@H](C(=O)N(CCCNC(=O)CCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(=O)CCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/2C30H41N5O4/c2*1-4-14-34-19-22(16-24-23-10-7-11-25-28(23)21(18-33-25)17-26(24)34)29(38)35(30(39)31-5-2)15-8-13-32-27(37)12-6-9-20(3)36/h2*4,7,10-11,18,22,24,26,33H,1,5-6,8-9,12-17,19H2,2-3H3,(H,31,39)(H,32,37)/t2*22-,24-,26-/m11/s1
InChIKeyCZTPAIFOYGGGMW-QXYCOKHUSA-N
MW1071.38 g/mol
LogP7.02
Rot. Bonds24

About (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

(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 (PubChem CID 90869807) has the molecular formula C60H82N10O8 and a molecular weight of 1071.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90869807
Molecular FormulaC60H82N10O8
Molecular Weight1071.38 g/mol
Exact Mass1070.63
IUPAC Name(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
SMILESC=CCN1C[C@H](C(=O)N(CCCNC(=O)CCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(=O)CCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/2C30H41N5O4/c2*1-4-14-34-19-22(16-24-23-10-7-11-25-28(23)21(18-33-25)17-26(24)34)29(38)35(30(39)31-5-2)15-8-13-32-27(37)12-6-9-20(3)36/h2*4,7,10-11,18,22,24,26,33H,1,5-6,8-9,12-17,19H2,2-3H3,(H,31,39)(H,32,37)/t2*22-,24-,26-/m11/s1
InChIKeyCZTPAIFOYGGGMW-QXYCOKHUSA-N
XLogP7.02
TPSA229.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.38
LogP ≤ 57.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(5-oxohexanoylamino)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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C[C@H](C(=O)N(CCCNC(=O)CCCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(=O)CCCC(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-(5-oxohexanoylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is CZTPAIFOYGGGMW-QXYCOKHUSA-N. The full InChI is InChI=1S/2C30H41N5O4/c2*1-4-14-34-19-22(16-24-23-10-7-11-25-28(23)21(18-33-25)17-26(24)34)29(38)35(30(39)31-5-2)15-8-13-32-27(37)12-6-9-20(3)36/h2*4,7,10-11,18,22,24,26,33H,1,5-6,8-9,12-17,19H2,2-3H3,(H,31,39)(H,32,37)/t2*22-,24-,26-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 1071.38 g/mol, XLogP of 7.02, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90869807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).