7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one

C20H21N3O4 — CID 171386925

IUPAC7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C20H21N3O4/c24-19(23-8-1-2-15(12-23)11-22-9-7-21-14-22)13-26-17-5-3-16-4-6-20(25)27-18(16)10-17/h3-7,9-10,14-15H,1-2,8,11-13H2
InChIKeyDOPDHQFYJHDNFE-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.31
Rot. Bonds5

About 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 171386925) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID171386925
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C20H21N3O4/c24-19(23-8-1-2-15(12-23)11-22-9-7-21-14-22)13-26-17-5-3-16-4-6-20(25)27-18(16)10-17/h3-7,9-10,14-15H,1-2,8,11-13H2
InChIKeyDOPDHQFYJHDNFE-UHFFFAOYSA-N
XLogP2.31
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one
CID 171909704
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 91779161
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethoxy]chromen-2-one
CID 120994735
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
CID 8882275
7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387457
7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387315
7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one
CID 171909951
7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55866745

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one (CID 171386925) is 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCCC(Cn2ccnc2)C1.
What is the InChIKey of 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is DOPDHQFYJHDNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19(23-8-1-2-15(12-23)11-22-9-7-21-14-22)13-26-17-5-3-16-4-6-20(25)27-18(16)10-17/h3-7,9-10,14-15H,1-2,8,11-13H2.
What are the key properties of 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 367.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 171386925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).