4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one

C21H27N3O3 — CID 170504649

IUPAC4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(c3cccnc3)CC2)c(=O)o1
InChIInChI=1S/C21H27N3O3/c1-4-6-15(2)18-13-16(3)19(21(26)27-18)20(25)24-11-9-23(10-12-24)17-7-5-8-22-14-17/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyDIQLANSFSIGXTA-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.21
Rot. Bonds5

About 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one

4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one (PubChem CID 170504649) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one
PubChem CID170504649
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(c3cccnc3)CC2)c(=O)o1
InChIInChI=1S/C21H27N3O3/c1-4-6-15(2)18-13-16(3)19(21(26)27-18)20(25)24-11-9-23(10-12-24)17-7-5-8-22-14-17/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyDIQLANSFSIGXTA-UHFFFAOYSA-N
XLogP3.21
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one
CID 170507342
4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one
CID 170511312
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
CID 170503893
4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide
CID 170513264
N-[(2S)-5-(diethylamino)pentan-2-yl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 126437488
4-methyl-2-oxo-6-pentan-2-yl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyran-3-carboxamide
CID 170502133
4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171908164
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 125444699
2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 167917546
(4-chloro-1,5-dimethylpyrazol-3-yl)-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 72938609
1H-pyrazol-4-yl-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 77082727
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 97113863

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one?
The IUPAC name of 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one (CID 170504649) is 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one.
What is the SMILES notation for 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one?
The canonical SMILES for 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one is CCCC(C)c1cc(C)c(C(=O)N2CCN(c3cccnc3)CC2)c(=O)o1.
What is the InChIKey of 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one?
The InChIKey is DIQLANSFSIGXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-6-15(2)18-13-16(3)19(21(26)27-18)20(25)24-11-9-23(10-12-24)17-7-5-8-22-14-17/h5,7-8,13-15H,4,6,9-12H2,1-3H3.
What are the key properties of 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one?
4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one has a molecular weight of 369.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one is sourced from PubChem (CID 170504649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).