2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one

C22H21Cl2N3O3 — CID 58101076

IUPAC2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CCc1ccc(Cl)c(Cl)c1)c1nc2ccc(N3CCCCC3)cn2c(=O)c1O
InChIInChI=1S/C22H21Cl2N3O3/c23-16-7-4-14(12-17(16)24)5-8-18(28)20-21(29)22(30)27-13-15(6-9-19(27)25-20)26-10-2-1-3-11-26/h4,6-7,9,12-13,29H,1-3,5,8,10-11H2
InChIKeyVASYCDCPLJNXOU-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.51
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one

2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 58101076) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID58101076
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CCc1ccc(Cl)c(Cl)c1)c1nc2ccc(N3CCCCC3)cn2c(=O)c1O
InChIInChI=1S/C22H21Cl2N3O3/c23-16-7-4-14(12-17(16)24)5-8-18(28)20-21(29)22(30)27-13-15(6-9-19(27)25-20)26-10-2-1-3-11-26/h4,6-7,9,12-13,29H,1-3,5,8,10-11H2
InChIKeyVASYCDCPLJNXOU-UHFFFAOYSA-N
XLogP4.51
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 58101074
3-hydroxy-7-morpholin-4-yl-2-(3-phenylpropanoyl)pyrido[1,2-a]pyrimidin-4-one
CID 58101140
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 158964968
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 54732406
N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine
CID 172751798
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 158459916
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494495
7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392912
N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-5-oxo-2-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 59392900
3-(3-chloro-4-piperidin-1-ylphenyl)propanoic acid
CID 117423057
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
3-(4-chloro-3-piperidin-1-ylphenyl)propanoic acid
CID 82514433

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 58101076) is 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one is O=C(CCc1ccc(Cl)c(Cl)c1)c1nc2ccc(N3CCCCC3)cn2c(=O)c1O.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VASYCDCPLJNXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c23-16-7-4-14(12-17(16)24)5-8-18(28)20-21(29)22(30)27-13-15(6-9-19(27)25-20)26-10-2-1-3-11-26/h4,6-7,9,12-13,29H,1-3,5,8,10-11H2.
What are the key properties of 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 446.33 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58101076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).