N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide

C19H19Cl2N3O3 — CID 54677957

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(c(=O)c1O)CCCC21CCC1
InChIInChI=1S/C19H19Cl2N3O3/c20-12-4-3-11(9-13(12)21)10-22-16(26)14-15(25)17(27)24-8-2-7-19(5-1-6-19)18(24)23-14/h3-4,9,25H,1-2,5-8,10H2,(H,22,26)
InChIKeyJNEYDWLRGPQPQI-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.40
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide (PubChem CID 54677957) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide
PubChem CID54677957
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(c(=O)c1O)CCCC21CCC1
InChIInChI=1S/C19H19Cl2N3O3/c20-12-4-3-11(9-13(12)21)10-22-16(26)14-15(25)17(27)24-8-2-7-19(5-1-6-19)18(24)23-14/h3-4,9,25H,1-2,5-8,10H2,(H,22,26)
InChIKeyJNEYDWLRGPQPQI-UHFFFAOYSA-N
XLogP3.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide (CID 54677957) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(c(=O)c1O)CCCC21CCC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide?
The InChIKey is JNEYDWLRGPQPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c20-12-4-3-11(9-13(12)21)10-22-16(26)14-15(25)17(27)24-8-2-7-19(5-1-6-19)18(24)23-14/h3-4,9,25H,1-2,5-8,10H2,(H,22,26).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide has a molecular weight of 408.29 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide is sourced from PubChem (CID 54677957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).