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

C135H185N25O15 — CID 91059653

About (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)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-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 91059653) has the molecular formula C135H185N25O15 and a molecular weight of 2398.12 g/mol. Its IUPAC name is (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)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-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 91059653
• Molecular Formula: C135H185N25O15
• Molecular Weight: 2398.12 g/mol
• Exact Mass: 2396.45
• IUPAC Name: (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)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(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/5C27H37N5O3/c5*1-4-11-31-17-20(26(34)32(27(35)29-5-2)12-7-10-28-15-18(3)33)13-22-21-8-6-9-23-25(21)19(16-30-23)14-24(22)31/h5*4,6,8-9,16,20,22,24,28,30H,1,5,7,10-15,17H2,2-3H3,(H,29,35)/t5*20-,22-,24-/m11111/s1
• InChIKey: VRTDJZMNLRYLAZ-YWZDXWJRSA-N
• XLogP: 14.05
• TPSA: 487.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.12
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

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-(2-oxopropylamino)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-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 91059653) is (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)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-(2-oxopropylamino)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-(2-oxopropylamino)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(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCNCC(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-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is VRTDJZMNLRYLAZ-YWZDXWJRSA-N. The full InChI is InChI=1S/5C27H37N5O3/c5*1-4-11-31-17-20(26(34)32(27(35)29-5-2)12-7-10-28-15-18(3)33)13-22-21-8-6-9-23-25(21)19(16-30-23)14-24(22)31/h5*4,6,8-9,16,20,22,24,28,30H,1,5,7,10-15,17H2,2-3H3,(H,29,35)/t5*20-,22-,24-/m11111/s1.

What are the key properties of (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)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-(2-oxopropylamino)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 2398.12 g/mol, XLogP of 14.05, 50 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)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 91059653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).