3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C26H23ClN4O2 — CID 135943018

IUPAC3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cc3cccc4c3n(c1=O)CCC4)CC2
InChIInChI=1S/C26H23ClN4O2/c27-20-8-6-17(7-9-20)24-28-22-10-12-30(15-21(22)25(32)29-24)14-19-13-18-4-1-3-16-5-2-11-31(23(16)18)26(19)33/h1,3-4,6-9,13H,2,5,10-12,14-15H2,(H,28,29,32)
InChIKeyLFWWENPUXDSLMZ-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.91
Rot. Bonds3

About 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 135943018) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID135943018
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cc3cccc4c3n(c1=O)CCC4)CC2
InChIInChI=1S/C26H23ClN4O2/c27-20-8-6-17(7-9-20)24-28-22-10-12-30(15-21(22)25(32)29-24)14-19-13-18-4-1-3-16-5-2-11-31(23(16)18)26(19)33/h1,3-4,6-9,13H,2,5,10-12,14-15H2,(H,28,29,32)
InChIKeyLFWWENPUXDSLMZ-UHFFFAOYSA-N
XLogP3.91
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one with MolForge

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Related Compounds

3-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 24911466
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917904
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919201
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916891
2-(4-chlorophenyl)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918282
6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918801
2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917084
2-(4-aminophenyl)-6-[(2-chlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917641
2-(4-chlorophenyl)-6-[(7-methyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861688
2-(4-chlorophenyl)-6-[(2,3-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916644
2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918004

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 135943018) is 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cc3cccc4c3n(c1=O)CCC4)CC2.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is LFWWENPUXDSLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c27-20-8-6-17(7-9-20)24-28-22-10-12-30(15-21(22)25(32)29-24)14-19-13-18-4-1-3-16-5-2-11-31(23(16)18)26(19)33/h1,3-4,6-9,13H,2,5,10-12,14-15H2,(H,28,29,32).
What are the key properties of 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 458.95 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 135943018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).