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

C27H32N2O5 — CID 46873408

IUPACN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C27H32N2O5/c1-17(2)7-8-19-15-21(9-11-23(19)30)26(31)28-22-16-20-10-12-24(33-14-6-13-29(4)5)18(3)25(20)34-27(22)32/h7,9-12,15-16,30H,6,8,13-14H2,1-5H3,(H,28,31)
InChIKeyMPSKNJVNWWGUQJ-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.90
Rot. Bonds9

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

N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 46873408) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID46873408
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C27H32N2O5/c1-17(2)7-8-19-15-21(9-11-23(19)30)26(31)28-22-16-20-10-12-24(33-14-6-13-29(4)5)18(3)25(20)34-27(22)32/h7,9-12,15-16,30H,6,8,13-14H2,1-5H3,(H,28,31)
InChIKeyMPSKNJVNWWGUQJ-UHFFFAOYSA-N
XLogP4.90
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.90
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'}

Analyze N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 46873408) is N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is MPSKNJVNWWGUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(2)7-8-19-15-21(9-11-23(19)30)26(31)28-22-16-20-10-12-24(33-14-6-13-29(4)5)18(3)25(20)34-27(22)32/h7,9-12,15-16,30H,6,8,13-14H2,1-5H3,(H,28,31).
What are the key properties of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 464.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 46873408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).