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

C31H35N3O4 — CID 144843329

IUPAC1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)oc12.[H][H]
InChIInChI=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
InChIKeyNQZRFSKKRONLAK-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.05
Rot. Bonds7

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 Name1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
PubChem CID144843329
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)oc12.[H][H]
InChIInChI=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
InChIKeyNQZRFSKKRONLAK-UHFFFAOYSA-N
XLogP6.05
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).