N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide

C22H25N3O4 — CID 4902437

IUPACN-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
SMILESCc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C22H25N3O4/c1-14-19(8-7-17-16-5-3-6-18(16)22(27)29-20(14)17)28-15(2)21(26)24-9-4-11-25-12-10-23-13-25/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,24,26)
InChIKeyQIYASSLETXCKGC-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.76
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide

N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide (PubChem CID 4902437) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
PubChem CID4902437
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
SMILESCc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C22H25N3O4/c1-14-19(8-7-17-16-5-3-6-18(16)22(27)29-20(14)17)28-15(2)21(26)24-9-4-11-25-12-10-23-13-25/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,24,26)
InChIKeyQIYASSLETXCKGC-UHFFFAOYSA-N
XLogP2.76
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide (CID 4902437) is N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide is Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide?
The InChIKey is QIYASSLETXCKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14-19(8-7-17-16-5-3-6-18(16)22(27)29-20(14)17)28-15(2)21(26)24-9-4-11-25-12-10-23-13-25/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,24,26).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide?
N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide has a molecular weight of 395.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide is sourced from PubChem (CID 4902437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).