3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one

C20H22ClN3O3 — CID 170508839

IUPAC3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
SMILESCc1cc(C2CCC2)oc(=O)c1C(=O)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-13-11-16(14-3-2-4-14)27-20(26)18(13)19(25)24-9-7-23(8-10-24)17-6-5-15(21)12-22-17/h5-6,11-12,14H,2-4,7-10H2,1H3
InChIKeyROEAOIMKISVLCG-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.23
Rot. Bonds3

About 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one

3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one (PubChem CID 170508839) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one.

Molecular Properties

Compound Name3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
PubChem CID170508839
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
SMILESCc1cc(C2CCC2)oc(=O)c1C(=O)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-13-11-16(14-3-2-4-14)27-20(26)18(13)19(25)24-9-7-23(8-10-24)17-6-5-15(21)12-22-17/h5-6,11-12,14H,2-4,7-10H2,1H3
InChIKeyROEAOIMKISVLCG-UHFFFAOYSA-N
XLogP3.23
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyclobutyl-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxopyran-3-carboxamide
CID 170502948
6-cyclobutyl-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-methylpyran-2-one
CID 170509556
6-cyclobutyl-4-methyl-3-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyran-2-one
CID 170507219
6-cyclobutyl-3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-4-methylpyran-2-one
CID 170506178
6-cyclobutyl-3-[4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl]-4-methylpyran-2-one
CID 170509181
4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride
CID 171712671
4-methyl-6-piperidin-3-yl-3-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyran-2-one
CID 170504274
4-methyl-6-(oxan-4-yl)-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazine-1-carbonyl]pyran-2-one
CID 170512354
6-cyclobutyl-4-methyl-3-(3-phenylpiperazine-1-carbonyl)pyran-2-one
CID 170511586
6-cyclobutyl-4-methyl-3-(spiro[indene-1,4'-piperidine]-1'-carbonyl)pyran-2-one
CID 170507797
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 60593358
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120634302

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
The IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one (CID 170508839) is 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one.
What is the SMILES notation for 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
The canonical SMILES for 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one is Cc1cc(C2CCC2)oc(=O)c1C(=O)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
The InChIKey is ROEAOIMKISVLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13-11-16(14-3-2-4-14)27-20(26)18(13)19(25)24-9-7-23(8-10-24)17-6-5-15(21)12-22-17/h5-6,11-12,14H,2-4,7-10H2,1H3.
What are the key properties of 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one?
3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one has a molecular weight of 387.87 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one is sourced from PubChem (CID 170508839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).