4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide

C27H30N2O5 — CID 54581117

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCNCC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C27H30N2O5/c1-16(2)4-5-18-14-20(6-8-23(18)30)26(31)29-22-15-19-7-9-24(17(3)25(19)34-27(22)32)33-21-10-12-28-13-11-21/h4,6-9,14-15,21,28,30H,5,10-13H2,1-3H3,(H,29,31)
InChIKeyIZUJYNUVFZWURQ-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.70
Rot. Bonds6

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide (PubChem CID 54581117) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide
PubChem CID54581117
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCNCC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C27H30N2O5/c1-16(2)4-5-18-14-20(6-8-23(18)30)26(31)29-22-15-19-7-9-24(17(3)25(19)34-27(22)32)33-21-10-12-28-13-11-21/h4,6-9,14-15,21,28,30H,5,10-13H2,1-3H3,(H,29,31)
InChIKeyIZUJYNUVFZWURQ-UHFFFAOYSA-N
XLogP4.70
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide (CID 54581117) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCNCC4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide?
The InChIKey is IZUJYNUVFZWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16(2)4-5-18-14-20(6-8-23(18)30)26(31)29-22-15-19-7-9-24(17(3)25(19)34-27(22)32)33-21-10-12-28-13-11-21/h4,6-9,14-15,21,28,30H,5,10-13H2,1-3H3,(H,29,31).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-4-yloxychromen-3-yl)benzamide is sourced from PubChem (CID 54581117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).