7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one

C22H24ClN3O3 — CID 90493337

IUPAC7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one
SMILESCCc1nccn1CC1CCN(C(=O)c2cc(=O)c3cc(C)c(Cl)cc3o2)CC1
InChIInChI=1S/C22H24ClN3O3/c1-3-21-24-6-9-26(21)13-15-4-7-25(8-5-15)22(28)20-12-18(27)16-10-14(2)17(23)11-19(16)29-20/h6,9-12,15H,3-5,7-8,13H2,1-2H3
InChIKeyWZESYLAUGOBXML-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.07
Rot. Bonds4

About 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one

7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one (PubChem CID 90493337) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one
PubChem CID90493337
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one
SMILESCCc1nccn1CC1CCN(C(=O)c2cc(=O)c3cc(C)c(Cl)cc3o2)CC1
InChIInChI=1S/C22H24ClN3O3/c1-3-21-24-6-9-26(21)13-15-4-7-25(8-5-15)22(28)20-12-18(27)16-10-14(2)17(23)11-19(16)29-20/h6,9-12,15H,3-5,7-8,13H2,1-2H3
InChIKeyWZESYLAUGOBXML-UHFFFAOYSA-N
XLogP4.07
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one?
The IUPAC name of 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one (CID 90493337) is 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one.
What is the SMILES notation for 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one?
The canonical SMILES for 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one is CCc1nccn1CC1CCN(C(=O)c2cc(=O)c3cc(C)c(Cl)cc3o2)CC1.
What is the InChIKey of 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one?
The InChIKey is WZESYLAUGOBXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-3-21-24-6-9-26(21)13-15-4-7-25(8-5-15)22(28)20-12-18(27)16-10-14(2)17(23)11-19(16)29-20/h6,9-12,15H,3-5,7-8,13H2,1-2H3.
What are the key properties of 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one?
7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one has a molecular weight of 413.91 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-6-methylchromen-4-one is sourced from PubChem (CID 90493337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).