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 2-aminoacetate

C78H105N15O12 — CID 161019179

About 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 2-aminoacetate

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 2-aminoacetate (PubChem CID 161019179) has the molecular formula C78H105N15O12 and a molecular weight of 1444.79 g/mol. Its IUPAC name is 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 2-aminoacetate.

Molecular Properties

• Compound Name: 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 2-aminoacetate
• PubChem CID: 161019179
• Molecular Formula: C78H105N15O12
• Molecular Weight: 1444.79 g/mol
• Exact Mass: 1443.81
• IUPAC Name: 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 2-aminoacetate
• SMILES: C=CCN1C[C@H](C(=O)N(CCCOC(=O)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(=O)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(=O)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/3C26H35N5O4/c3*1-3-9-30-16-18(25(33)31(26(34)28-4-2)10-6-11-35-23(32)14-27)12-20-19-7-5-8-21-24(19)17(15-29-21)13-22(20)30/h3*3,5,7-8,15,18,20,22,29H,1,4,6,9-14,16,27H2,2H3,(H,28,34)/t3*18-,20-,22-/m111/s1
• InChIKey: TYDCTJMQSVZCKB-SJKNMVMOSA-N
• XLogP: 6.40
• TPSA: 362.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.79
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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 2-aminoacetate?

The IUPAC name of 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 2-aminoacetate (CID 161019179) is 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 2-aminoacetate.

What is the SMILES notation for 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 2-aminoacetate?

The canonical SMILES for 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 2-aminoacetate is C=CCN1C[C@H](C(=O)N(CCCOC(=O)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(=O)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCOC(=O)CN)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of 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 2-aminoacetate?

The InChIKey is TYDCTJMQSVZCKB-SJKNMVMOSA-N. The full InChI is InChI=1S/3C26H35N5O4/c3*1-3-9-30-16-18(25(33)31(26(34)28-4-2)10-6-11-35-23(32)14-27)12-20-19-7-5-8-21-24(19)17(15-29-21)13-22(20)30/h3*3,5,7-8,15,18,20,22,29H,1,4,6,9-14,16,27H2,2H3,(H,28,34)/t3*18-,20-,22-/m111/s1.

What are the key properties of 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 2-aminoacetate?

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 2-aminoacetate has a molecular weight of 1444.79 g/mol, XLogP of 6.40, 27 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 2-aminoacetate is sourced from PubChem (CID 161019179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).