1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

C29H30N6O4 — CID 118907101

About 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (PubChem CID 118907101) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
• PubChem CID: 118907101
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
• SMILES: C=CC(C)(CO)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(NC)c2)N=C(c2ccccn2)c2ccccc21
• InChI: InChI=1S/C29H30N6O4/c1-4-29(2,18-36)24(37)17-35-23-14-6-5-12-21(23)25(22-13-7-8-15-31-22)33-26(27(35)38)34-28(39)32-20-11-9-10-19(16-20)30-3/h4-16,26,30,36H,1,17-18H2,2-3H3,(H2,32,34,39)
• InChIKey: NCGDYMMYKKDCSV-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

The IUPAC name of 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (CID 118907101) is 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.

What is the SMILES notation for 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

The canonical SMILES for 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is C=CC(C)(CO)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(NC)c2)N=C(c2ccccn2)c2ccccc21.

What is the InChIKey of 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

The InChIKey is NCGDYMMYKKDCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-4-29(2,18-36)24(37)17-35-23-14-6-5-12-21(23)25(22-13-7-8-15-31-22)33-26(27(35)38)34-28(39)32-20-11-9-10-19(16-20)30-3/h4-16,26,30,36H,1,17-18H2,2-3H3,(H2,32,34,39).

What are the key properties of 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea has a molecular weight of 526.60 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(hydroxymethyl)-3-methyl-2-oxopent-4-enyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is sourced from PubChem (CID 118907101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).