1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen

C31H35N3O4 — CID 144843329

About 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen

1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen (PubChem CID 144843329) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
• PubChem CID: 144843329
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
• SMILES: Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)oc12.[H][H]
• InChI: InChI=1S/C31H33N3O4.H2/c1-22-28(37-26-15-17-33(2)18-16-26)14-13-25-19-27(30(35)38-29(22)25)32-31(36)34(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24;/h3-14,19,26H,15-18,20-21H2,1-2H3,(H,32,36);1H
• InChIKey: NQZRFSKKRONLAK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?

The IUPAC name of 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen (CID 144843329) is 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen.

What is the SMILES notation for 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?

The canonical SMILES for 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen is Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)oc12.[H][H].

What is the InChIKey of 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?

The InChIKey is NQZRFSKKRONLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.H2/c1-22-28(37-26-15-17-33(2)18-16-26)14-13-25-19-27(30(35)38-29(22)25)32-31(36)34(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24;/h3-14,19,26H,15-18,20-21H2,1-2H3,(H,32,36);1H.

What are the key properties of 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?

1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen has a molecular weight of 513.64 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen is sourced from PubChem (CID 144843329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).