[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate

C41H58N6O3 — CID 167212533

About [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate

[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate (PubChem CID 167212533) has the molecular formula C41H58N6O3 and a molecular weight of 682.95 g/mol. Its IUPAC name is [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate
• PubChem CID: 167212533
• Molecular Formula: C41H58N6O3
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.46
• IUPAC Name: [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate
• SMILES: C=C/C(=C\C)c1ccc2c(c1)c(CC(C)(C)COC(=O)[C@@H]1CCCNN1)c(-c1cc(N3CCN4CCCC[C@@H]4C3)cnc1[C@H](C)OC)n2CC
• InChI: InChI=1S/C41H58N6O3/c1-8-29(9-2)30-16-17-37-33(22-30)35(24-41(5,6)27-50-40(48)36-15-13-18-43-44-36)39(47(37)10-3)34-23-32(25-42-38(34)28(4)49-7)46-21-20-45-19-12-11-14-31(45)26-46/h8-9,16-17,22-23,25,28,31,36,43-44H,1,10-15,18-21,24,26-27H2,2-7H3/b29-9+/t28-,31+,36-/m0/s1
• InChIKey: BCIRDVNMPKBYGO-VMSCAXPCSA-N
• XLogP: 7.06
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate?

The IUPAC name of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate (CID 167212533) is [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate.

What is the SMILES notation for [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate?

The canonical SMILES for [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate is C=C/C(=C\C)c1ccc2c(c1)c(CC(C)(C)COC(=O)[C@@H]1CCCNN1)c(-c1cc(N3CCN4CCCC[C@@H]4C3)cnc1[C@H](C)OC)n2CC.

What is the InChIKey of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate?

The InChIKey is BCIRDVNMPKBYGO-VMSCAXPCSA-N. The full InChI is InChI=1S/C41H58N6O3/c1-8-29(9-2)30-16-17-37-33(22-30)35(24-41(5,6)27-50-40(48)36-15-13-18-43-44-36)39(47(37)10-3)34-23-32(25-42-38(34)28(4)49-7)46-21-20-45-19-12-11-14-31(45)26-46/h8-9,16-17,22-23,25,28,31,36,43-44H,1,10-15,18-21,24,26-27H2,2-7H3/b29-9+/t28-,31+,36-/m0/s1.

What are the key properties of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate?

[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate has a molecular weight of 682.95 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-[(3E)-penta-1,3-dien-3-yl]indol-3-yl]-2,2-dimethylpropyl] (3S)-diazinane-3-carboxylate is sourced from PubChem (CID 167212533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).