4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one

C22H27N5O4 — CID 171912201

IUPAC4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)N3CCN(CCn4cncn4)CC3)ccc12
InChIInChI=1S/C22H27N5O4/c1-3-17-12-21(28)31-20-13-18(4-5-19(17)20)30-16(2)22(29)26-9-6-25(7-10-26)8-11-27-15-23-14-24-27/h4-5,12-16H,3,6-11H2,1-2H3
InChIKeyQDPGOCBMFPULHB-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.56
Rot. Bonds7

About 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one

4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one (PubChem CID 171912201) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one
PubChem CID171912201
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)N3CCN(CCn4cncn4)CC3)ccc12
InChIInChI=1S/C22H27N5O4/c1-3-17-12-21(28)31-20-13-18(4-5-19(17)20)30-16(2)22(29)26-9-6-25(7-10-26)8-11-27-15-23-14-24-27/h4-5,12-16H,3,6-11H2,1-2H3
InChIKeyQDPGOCBMFPULHB-UHFFFAOYSA-N
XLogP1.56
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxychromen-2-one
CID 171912720
8-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]-1-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 171907016
7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 171910311
4-ethyl-7-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxychromen-2-one
CID 171908811
acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 172896663
7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7610793
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
4-methyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxychromen-2-one
CID 734865
7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 7091144
2-[4-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 171386982
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
CID 171388634

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one?
The IUPAC name of 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one (CID 171912201) is 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one?
The canonical SMILES for 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one is CCc1cc(=O)oc2cc(OC(C)C(=O)N3CCN(CCn4cncn4)CC3)ccc12.
What is the InChIKey of 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one?
The InChIKey is QDPGOCBMFPULHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-3-17-12-21(28)31-20-13-18(4-5-19(17)20)30-16(2)22(29)26-9-6-25(7-10-26)8-11-27-15-23-14-24-27/h4-5,12-16H,3,6-11H2,1-2H3.
What are the key properties of 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one?
4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one has a molecular weight of 425.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one is sourced from PubChem (CID 171912201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).