2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one

C28H30N4O — CID 134268062

IUPAC2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4cccc5cccnc45)CC3)c(C)c2)c(C)n1
InChIInChI=1S/C28H30N4O/c1-19-16-25(32-21(3)30-20(2)17-27(32)33)9-10-26(19)31-14-11-22(12-15-31)18-24-7-4-6-23-8-5-13-29-28(23)24/h4-10,13,16-17,22H,11-12,14-15,18H2,1-3H3
InChIKeyGJIJEEVOVYLQJH-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.17
Rot. Bonds4

About 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one

2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one (PubChem CID 134268062) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
PubChem CID134268062
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4cccc5cccnc45)CC3)c(C)c2)c(C)n1
InChIInChI=1S/C28H30N4O/c1-19-16-25(32-21(3)30-20(2)17-27(32)33)9-10-26(19)31-14-11-22(12-15-31)18-24-7-4-6-23-8-5-13-29-28(23)24/h4-10,13,16-17,22H,11-12,14-15,18H2,1-3H3
InChIKeyGJIJEEVOVYLQJH-UHFFFAOYSA-N
XLogP5.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[4-(1H-indol-4-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188312
3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134268081
3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134285308
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
N-methyl-2-[4-(quinolin-8-ylmethyl)piperidin-1-yl]acetamide
CID 110090460
2,6-dimethyl-3-(3-morpholin-4-ylphenyl)pyrimidin-4-one
CID 72948579
pyridin-2-yl-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 175652239
7-[4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]quinolin-8-ol
CID 67275765
8-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]quinoline
CID 110090988
pyridin-3-yl-[(3R)-3-(quinolin-8-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828404
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide
CID 86969762
(5-methyl-1,3-oxazol-4-yl)-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 124997008

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one (CID 134268062) is 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(Cc4cccc5cccnc45)CC3)c(C)c2)c(C)n1.
What is the InChIKey of 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one?
The InChIKey is GJIJEEVOVYLQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-19-16-25(32-21(3)30-20(2)17-27(32)33)9-10-26(19)31-14-11-22(12-15-31)18-24-7-4-6-23-8-5-13-29-28(23)24/h4-10,13,16-17,22H,11-12,14-15,18H2,1-3H3.
What are the key properties of 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one?
2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one has a molecular weight of 438.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one is sourced from PubChem (CID 134268062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).