(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

C120H164N20O16 — CID 90866186

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 90866186) has the molecular formula C120H164N20O16 and a molecular weight of 2142.76 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 CID: 90866186
• Molecular Formula: C120H164N20O16
• Molecular Weight: 2142.76 g/mol
• Exact Mass: 2141.26
• 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
• SMILES: 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.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
• InChI: InChI=1S/4C30H41N5O4/c4*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/h4*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)/t4*22-,24-,26-/m1111/s1
• InChIKey: NKFUBLHHOVKUOA-NYKVDBIGSA-N
• XLogP: 14.03
• TPSA: 458.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2142.76
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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 90866186) 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.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 NKFUBLHHOVKUOA-NYKVDBIGSA-N. The full InChI is InChI=1S/4C30H41N5O4/c4*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/h4*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)/t4*22-,24-,26-/m1111/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 2142.76 g/mol, XLogP of 14.03, 48 rotatable bonds, 12 hydrogen bond donors, and 20 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 90866186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).