N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

C32H40N2O5 — CID 71540406

IUPACN-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C4CCCCC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C32H40N2O5/c1-21(2)11-12-23-19-25(13-15-28(23)35)31(36)33-27-20-24-14-16-29(22(3)30(24)39-32(27)37)38-18-8-17-34(4)26-9-6-5-7-10-26/h11,13-16,19-20,26,35H,5-10,12,17-18H2,1-4H3,(H,33,36)
InChIKeyUSWQFJPYJGNIBZ-UHFFFAOYSA-N
MW532.68 g/mol
LogP6.60
Rot. Bonds10

About N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540406) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID71540406
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC NameN-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C4CCCCC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C32H40N2O5/c1-21(2)11-12-23-19-25(13-15-28(23)35)31(36)33-27-20-24-14-16-29(22(3)30(24)39-32(27)37)38-18-8-17-34(4)26-9-6-5-7-10-26/h11,13-16,19-20,26,35H,5-10,12,17-18H2,1-4H3,(H,33,36)
InChIKeyUSWQFJPYJGNIBZ-UHFFFAOYSA-N
XLogP6.60
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540406) is N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C4CCCCC4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is USWQFJPYJGNIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-21(2)11-12-23-19-25(13-15-28(23)35)31(36)33-27-20-24-14-16-29(22(3)30(24)39-32(27)37)38-18-8-17-34(4)26-9-6-5-7-10-26/h11,13-16,19-20,26,35H,5-10,12,17-18H2,1-4H3,(H,33,36).
What are the key properties of N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 532.68 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[cyclohexyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).