methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

C33H33N3O5 — CID 155199134

About methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (PubChem CID 155199134) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• PubChem CID: 155199134
• Molecular Formula: C33H33N3O5
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.24
• IUPAC Name: methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• SMILES: CCCC1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
• InChI: InChI=1S/C33H33N3O5/c1-4-7-24-19-35(31(37)21-10-14-25(34)15-11-21)28-8-5-6-9-29(28)36(32(24)38)20-27-26-16-12-23(33(39)41-3)18-22(26)13-17-30(27)40-2/h5-6,8-18,24H,4,7,19-20,34H2,1-3H3
• InChIKey: CHZANXIBFVCBKE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The IUPAC name of methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (CID 155199134) is methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

What is the SMILES notation for methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The canonical SMILES for methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is CCCC1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O.

What is the InChIKey of methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The InChIKey is CHZANXIBFVCBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-4-7-24-19-35(31(37)21-10-14-25(34)15-11-21)28-8-5-6-9-29(28)36(32(24)38)20-27-26-16-12-23(33(39)41-3)18-22(26)13-17-30(27)40-2/h5-6,8-18,24H,4,7,19-20,34H2,1-3H3.

What are the key properties of methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[1-(4-aminobenzoyl)-4-oxo-3-propyl-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 155199134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).