3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide

C36H36N4O4 — CID 24816797

About 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide

3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide (PubChem CID 24816797) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
• PubChem CID: 24816797
• Molecular Formula: C36H36N4O4
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.27
• IUPAC Name: 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
• SMILES: COc1cccc(C(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCC3(CC2)CC(c2ccccc2)=NO3)c1
• InChI: InChI=1S/C36H36N4O4/c1-25-11-13-26(14-12-25)24-37-34(41)29-15-16-33(31(22-29)38-35(42)28-9-6-10-30(21-28)43-2)40-19-17-36(18-20-40)23-32(39-44-36)27-7-4-3-5-8-27/h3-16,21-22H,17-20,23-24H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: LIJUOKOIVOGWHP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?

The IUPAC name of 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide (CID 24816797) is 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide.

What is the SMILES notation for 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?

The canonical SMILES for 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide is COc1cccc(C(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCC3(CC2)CC(c2ccccc2)=NO3)c1.

What is the InChIKey of 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?

The InChIKey is LIJUOKOIVOGWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-25-11-13-26(14-12-25)24-37-34(41)29-15-16-33(31(22-29)38-35(42)28-9-6-10-30(21-28)43-2)40-19-17-36(18-20-40)23-32(39-44-36)27-7-4-3-5-8-27/h3-16,21-22H,17-20,23-24H2,1-2H3,(H,37,41)(H,38,42).

What are the key properties of 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?

3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide has a molecular weight of 588.71 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide is sourced from PubChem (CID 24816797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).