[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate

C33H45BrN4O3 — CID 174216676

About [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate

[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 174216676) has the molecular formula C33H45BrN4O3 and a molecular weight of 625.65 g/mol. Its IUPAC name is [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 174216676
• Molecular Formula: C33H45BrN4O3
• Molecular Weight: 625.65 g/mol
• Exact Mass: 624.27
• IUPAC Name: [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCn1c(-c2cc(N3CCN4CCCCC4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
• InChI: InChI=1S/C33H45BrN4O3/c1-7-38-30-12-11-24(34)16-27(30)29(18-33(4,5)21-41-23(3)39)32(38)28-17-26(19-35-31(28)22(2)40-6)37-15-14-36-13-9-8-10-25(36)20-37/h11-12,16-17,19,22,25H,7-10,13-15,18,20-21H2,1-6H3/t22-,25?/m0/s1
• InChIKey: NRUPLONRURZOQI-XADRRFQNSA-N
• XLogP: 7.00
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate (CID 174216676) is [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cc(N3CCN4CCCCC4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21.

What is the InChIKey of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is NRUPLONRURZOQI-XADRRFQNSA-N. The full InChI is InChI=1S/C33H45BrN4O3/c1-7-38-30-12-11-24(34)16-27(30)29(18-33(4,5)21-41-23(3)39)32(38)28-17-26(19-35-31(28)22(2)40-6)37-15-14-36-13-9-8-10-25(36)20-37/h11-12,16-17,19,22,25H,7-10,13-15,18,20-21H2,1-6H3/t22-,25?/m0/s1.

What are the key properties of [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 625.65 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 174216676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).