N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide

C22H22N4O4S — CID 136507755

IUPACN-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)cc1
InChIInChI=1S/C22H22N4O4S/c1-2-20(27)23-16-8-10-17(11-9-16)31(29,30)26-13-12-18-19(14-26)24-21(25-22(18)28)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyHZJWWBNKSPIBJE-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.53
Rot. Bonds5

About N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide

N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide (PubChem CID 136507755) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide
PubChem CID136507755
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)cc1
InChIInChI=1S/C22H22N4O4S/c1-2-20(27)23-16-8-10-17(11-9-16)31(29,30)26-13-12-18-19(14-26)24-21(25-22(18)28)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyHZJWWBNKSPIBJE-UHFFFAOYSA-N
XLogP2.53
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-hydroxy-1-oxo-1-(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]acetamide
CID 136883840
7-(2-chloroethyl)-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866067
N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
6-acetyl-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135478590
7-[(2R)-5-oxopyrrolidine-2-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135990837
7-[(2R)-2-imidazol-1-ylpropanoyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136706442
7-[(2-ethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864427
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135718628
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]propanamide
CID 120766841
N-[4-[[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]sulfonyl]phenyl]acetamide
CID 108783274
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]propanamide
CID 119978186

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide?
The IUPAC name of N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide (CID 136507755) is N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide?
The canonical SMILES for N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)cc1.
What is the InChIKey of N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide?
The InChIKey is HZJWWBNKSPIBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-2-20(27)23-16-8-10-17(11-9-16)31(29,30)26-13-12-18-19(14-26)24-21(25-22(18)28)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide?
N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide has a molecular weight of 438.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)sulfonyl]phenyl]propanamide is sourced from PubChem (CID 136507755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).