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

C28H37N3O4 — CID 144843331

IUPAC1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
SMILESCC(C)=CCc1cccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)c1.[H][H].[H][H]
InChIInChI=1S/C28H33N3O4.2H2/c1-18(2)8-9-20-6-5-7-22(16-20)29-28(33)30-24-17-21-10-11-25(19(3)26(21)35-27(24)32)34-23-12-14-31(4)15-13-23;;/h5-8,10-11,16-17,23H,9,12-15H2,1-4H3,(H2,29,30,33);2*1H
InChIKeyHTSMJCDBRJIFAB-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.22
Rot. Bonds6

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

1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen (PubChem CID 144843331) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
PubChem CID144843331
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
SMILESCC(C)=CCc1cccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)c1.[H][H].[H][H]
InChIInChI=1S/C28H33N3O4.2H2/c1-18(2)8-9-20-6-5-7-22(16-20)29-28(33)30-24-17-21-10-11-25(19(3)26(21)35-27(24)32)34-23-12-14-31(4)15-13-23;;/h5-8,10-11,16-17,23H,9,12-15H2,1-4H3,(H2,29,30,33);2*1H
InChIKeyHTSMJCDBRJIFAB-UHFFFAOYSA-N
XLogP6.22
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?
The IUPAC name of 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen (CID 144843331) is 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen.
What is the SMILES notation for 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?
The canonical SMILES for 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen is CC(C)=CCc1cccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)c1.[H][H].[H][H].
What is the InChIKey of 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?
The InChIKey is HTSMJCDBRJIFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4.2H2/c1-18(2)8-9-20-6-5-7-22(16-20)29-28(33)30-24-17-21-10-11-25(19(3)26(21)35-27(24)32)34-23-12-14-31(4)15-13-23;;/h5-8,10-11,16-17,23H,9,12-15H2,1-4H3,(H2,29,30,33);2*1H.
What are the key properties of 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen?
1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen has a molecular weight of 479.62 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen is sourced from PubChem (CID 144843331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).