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

C104H142N22O12 — CID 160657660

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

bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide) (PubChem CID 160657660) has the molecular formula C104H142N22O12 and a molecular weight of 1892.42 g/mol. Its IUPAC name is bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-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: bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide)
• PubChem CID: 160657660
• Molecular Formula: C104H142N22O12
• Molecular Weight: 1892.42 g/mol
• Exact Mass: 1891.12
• IUPAC Name: bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-N-(ethylcarbamoyl)-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)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(=O)CN)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
• InChI: InChI=1S/2C26H36N6O3.2C26H35N5O3/c2*1-3-10-31-16-18(25(34)32(26(35)28-4-2)11-6-9-29-23(33)14-27)12-20-19-7-5-8-21-24(19)17(15-30-21)13-22(20)31;2*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/h2*3,5,7-8,15,18,20,22,30H,1,4,6,9-14,16,27H2,2H3,(H,28,35)(H,29,33);2*4,6,8-9,15,19,21,23,29H,1,5,7,10-14,16H2,2-3H3,(H,27,34)(H,28,32)/t2*18-,20-,22-;2*19-,21-,23-/m1111/s1
• InChIKey: RLGJRZXOBXOSNA-VTQCYOSYSA-N
• XLogP: 8.95
• TPSA: 442.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.42
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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 bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-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 bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide) (CID 160657660) is bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-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 bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-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 bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-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(=O)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNC(=O)CN)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 bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide)?

The InChIKey is RLGJRZXOBXOSNA-VTQCYOSYSA-N. The full InChI is InChI=1S/2C26H36N6O3.2C26H35N5O3/c2*1-3-10-31-16-18(25(34)32(26(35)28-4-2)11-6-9-29-23(33)14-27)12-20-19-7-5-8-21-24(19)17(15-30-21)13-22(20)31;2*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/h2*3,5,7-8,15,18,20,22,30H,1,4,6,9-14,16,27H2,2H3,(H,28,35)(H,29,33);2*4,6,8-9,15,19,21,23,29H,1,5,7,10-14,16H2,2-3H3,(H,27,34)(H,28,32)/t2*18-,20-,22-;2*19-,21-,23-/m1111/s1.

What are the key properties of bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide)?

bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-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 1892.42 g/mol, XLogP of 8.95, 34 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((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);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-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 160657660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).