3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C24H31FN4O3 — CID 143752867

IUPAC3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(F)ccc1/C(=N\O)C1CCN(CCc2c(C)nc3n(c2=O)CCCC3O)CC1
InChIInChI=1S/C24H31FN4O3/c1-15-14-18(25)5-6-19(15)22(27-32)17-7-11-28(12-8-17)13-9-20-16(2)26-23-21(30)4-3-10-29(23)24(20)31/h5-6,14,17,21,30,32H,3-4,7-13H2,1-2H3/b27-22-
InChIKeyIGLVGPHDLYYVRC-QYQHSDTDSA-N
MW442.54 g/mol
LogP2.96
Rot. Bonds5

About 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 143752867) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID143752867
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(F)ccc1/C(=N\O)C1CCN(CCc2c(C)nc3n(c2=O)CCCC3O)CC1
InChIInChI=1S/C24H31FN4O3/c1-15-14-18(25)5-6-19(15)22(27-32)17-7-11-28(12-8-17)13-9-20-16(2)26-23-21(30)4-3-10-29(23)24(20)31/h5-6,14,17,21,30,32H,3-4,7-13H2,1-2H3/b27-22-
InChIKeyIGLVGPHDLYYVRC-QYQHSDTDSA-N
XLogP2.96
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 51030982
3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 143787896
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;yttrium
CID 58356964
3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine
CID 172941653
(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid
CID 66874648
3-[2-[4-(1-benzothiophen-4-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 129186549
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 118501854
(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 172975014
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 154699492
[3-[2-[4-[1-(2-aminooxy-4-fluorophenyl)ethenyl]piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 5-oxopentanoate
CID 88926304
ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate
CID 68529055
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] 4-methoxybenzoate
CID 68528338

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 143752867) is 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1cc(F)ccc1/C(=N\O)C1CCN(CCc2c(C)nc3n(c2=O)CCCC3O)CC1.
What is the InChIKey of 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IGLVGPHDLYYVRC-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-15-14-18(25)5-6-19(15)22(27-32)17-7-11-28(12-8-17)13-9-20-16(2)26-23-21(30)4-3-10-29(23)24(20)31/h5-6,14,17,21,30,32H,3-4,7-13H2,1-2H3/b27-22-.
What are the key properties of 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 442.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(Z)-C-(4-fluoro-2-methylphenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 143752867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).