2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

C31H41N5O5 — CID 67137369

About 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67137369) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
• PubChem CID: 67137369
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCN(C(C)=O)CC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H41N5O5/c1-8-41-27-15-21-17-36(29(32)22(21)16-23(27)30(39)33-6)18-26(38)20-13-24(31(3,4)5)28(40-7)25(14-20)35-11-9-34(10-12-35)19(2)37/h13-16,32H,8-12,17-18H2,1-7H3,(H,33,39)/b32-29-
• InChIKey: ZBNLXECUNKIJLV-OVXWJCGASA-N
• XLogP: 3.44
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67137369) is 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

What is the SMILES notation for 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The canonical SMILES for 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCN(C(C)=O)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The InChIKey is ZBNLXECUNKIJLV-OVXWJCGASA-N. The full InChI is InChI=1S/C31H41N5O5/c1-8-41-27-15-21-17-36(29(32)22(21)16-23(27)30(39)33-6)18-26(38)20-13-24(31(3,4)5)28(40-7)25(14-20)35-11-9-34(10-12-35)19(2)37/h13-16,32H,8-12,17-18H2,1-7H3,(H,33,39)/b32-29-.

What are the key properties of 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67137369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).