1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea

C29H29N3O4 — CID 118064332

IUPAC1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)Nc3cccc(-c4ccccc4)c3)c(=O)oc12
InChIInChI=1S/C29H29N3O4/c1-19-26(35-24-13-15-32(2)16-14-24)12-11-22-18-25(28(33)36-27(19)22)31-29(34)30-23-10-6-9-21(17-23)20-7-4-3-5-8-20/h3-12,17-18,24H,13-16H2,1-2H3,(H2,30,31,34)
InChIKeyXYYYQTGBUYJDKP-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.89
Rot. Bonds5

About 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea

1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea (PubChem CID 118064332) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea.

Molecular Properties

Compound Name1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea
PubChem CID118064332
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)Nc3cccc(-c4ccccc4)c3)c(=O)oc12
InChIInChI=1S/C29H29N3O4/c1-19-26(35-24-13-15-32(2)16-14-24)12-11-22-18-25(28(33)36-27(19)22)31-29(34)30-23-10-6-9-21(17-23)20-7-4-3-5-8-20/h3-12,17-18,24H,13-16H2,1-2H3,(H2,30,31,34)
InChIKeyXYYYQTGBUYJDKP-UHFFFAOYSA-N
XLogP5.89
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
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-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea?
The IUPAC name of 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea (CID 118064332) is 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea.
What is the SMILES notation for 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea?
The canonical SMILES for 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea is Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)Nc3cccc(-c4ccccc4)c3)c(=O)oc12.
What is the InChIKey of 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea?
The InChIKey is XYYYQTGBUYJDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-26(35-24-13-15-32(2)16-14-24)12-11-22-18-25(28(33)36-27(19)22)31-29(34)30-23-10-6-9-21(17-23)20-7-4-3-5-8-20/h3-12,17-18,24H,13-16H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea?
1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea has a molecular weight of 483.57 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-phenylphenyl)urea is sourced from PubChem (CID 118064332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).