4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide

C30H41N5O4 — CID 170239674

About 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide

4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide (PubChem CID 170239674) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide
• PubChem CID: 170239674
• Molecular Formula: C30H41N5O4
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide
• SMILES: C=CCC(CC)(CC)NC(=O)C1CCC(CNc2cccc3nc(C)n(C4CCC(=O)NC4=O)c(=O)c23)CC1
• InChI: InChI=1S/C30H41N5O4/c1-5-17-30(6-2,7-3)34-27(37)21-13-11-20(12-14-21)18-31-22-9-8-10-23-26(22)29(39)35(19(4)32-23)24-15-16-25(36)33-28(24)38/h5,8-10,20-21,24,31H,1,6-7,11-18H2,2-4H3,(H,34,37)(H,33,36,38)
• InChIKey: DGKSCVFISXOFPA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide (CID 170239674) is 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide is C=CCC(CC)(CC)NC(=O)C1CCC(CNc2cccc3nc(C)n(C4CCC(=O)NC4=O)c(=O)c23)CC1.

What is the InChIKey of 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide?

The InChIKey is DGKSCVFISXOFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-5-17-30(6-2,7-3)34-27(37)21-13-11-20(12-14-21)18-31-22-9-8-10-23-26(22)29(39)35(19(4)32-23)24-15-16-25(36)33-28(24)38/h5,8-10,20-21,24,31H,1,6-7,11-18H2,2-4H3,(H,34,37)(H,33,36,38).

What are the key properties of 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide?

4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]-N-(3-ethylhex-5-en-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 170239674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).