tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C29H37N3O4 — CID 89422984

About tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 89422984) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
• PubChem CID: 89422984
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
• SMILES: CCC/C(=N\Cc1ccc(OC)cc1OC)c1ccc2c(c1)cc1n2CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H37N3O4/c1-7-8-25(30-18-21-9-11-24(34-5)17-27(21)35-6)20-10-12-26-22(15-20)16-23-19-31(13-14-32(23)26)28(33)36-29(2,3)4/h9-12,15-17H,7-8,13-14,18-19H2,1-6H3/b30-25+
• InChIKey: XAKAVPRXBXKGFA-QCWLDUFUSA-N
• XLogP: 6.20
• TPSA: 65.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?

The IUPAC name of tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 89422984) is tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?

The canonical SMILES for tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CCC/C(=N\Cc1ccc(OC)cc1OC)c1ccc2c(c1)cc1n2CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?

The InChIKey is XAKAVPRXBXKGFA-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-7-8-25(30-18-21-9-11-24(34-5)17-27(21)35-6)20-10-12-26-22(15-20)16-23-19-31(13-14-32(23)26)28(33)36-29(2,3)4/h9-12,15-17H,7-8,13-14,18-19H2,1-6H3/b30-25+.

What are the key properties of tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?

tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[N-[(2,4-dimethoxyphenyl)methyl]-C-propylcarbonimidoyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 89422984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).