2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C25H24N4O4 — CID 171386399

IUPAC2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCc1c(OCC(=O)NC(C)c2ccc(-n3cncn3)cc2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C25H24N4O4/c1-15-22(11-10-20-19-4-3-5-21(19)25(31)33-24(15)20)32-12-23(30)28-16(2)17-6-8-18(9-7-17)29-14-26-13-27-29/h6-11,13-14,16H,3-5,12H2,1-2H3,(H,28,30)
InChIKeyPZGNSTIRRCRCMH-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.43
Rot. Bonds6

About 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 171386399) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID171386399
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCc1c(OCC(=O)NC(C)c2ccc(-n3cncn3)cc2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C25H24N4O4/c1-15-22(11-10-20-19-4-3-5-21(19)25(31)33-24(15)20)32-12-23(30)28-16(2)17-6-8-18(9-7-17)29-14-26-13-27-29/h6-11,13-14,16H,3-5,12H2,1-2H3,(H,28,30)
InChIKeyPZGNSTIRRCRCMH-UHFFFAOYSA-N
XLogP3.43
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7993181
2-(2-methoxyphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582996
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 27864454
2-(4-propan-2-ylphenoxy)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25471828
2-(2-benzylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41103412
2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(1-methylpyrazol-4-yl)acetamide
CID 171913466
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
2-(4-phenoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134011978
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51197686

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 171386399) is 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is Cc1c(OCC(=O)NC(C)c2ccc(-n3cncn3)cc2)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is PZGNSTIRRCRCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15-22(11-10-20-19-4-3-5-21(19)25(31)33-24(15)20)32-12-23(30)28-16(2)17-6-8-18(9-7-17)29-14-26-13-27-29/h6-11,13-14,16H,3-5,12H2,1-2H3,(H,28,30).
What are the key properties of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 171386399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).