4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

C36H33N5O5 — CID 22225152

IUPAC4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
SMILESCC(=O)C1(c2ccccc2)CCN(c2nc(C)c3ccc(=O)n(-c4ccc(C(=O)NCc5ccc(C(=O)O)cc5)cc4)c3n2)CC1
InChIInChI=1S/C36H33N5O5/c1-23-30-16-17-31(43)41(29-14-12-26(13-15-29)33(44)37-22-25-8-10-27(11-9-25)34(45)46)32(30)39-35(38-23)40-20-18-36(19-21-40,24(2)42)28-6-4-3-5-7-28/h3-17H,18-22H2,1-2H3,(H,37,44)(H,45,46)
InChIKeyRDJNSLIOUNUTGX-UHFFFAOYSA-N
MW615.69 g/mol
LogP4.84
Rot. Bonds8

About 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (PubChem CID 22225152) has the molecular formula C36H33N5O5 and a molecular weight of 615.69 g/mol. Its IUPAC name is 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
PubChem CID22225152
Molecular FormulaC36H33N5O5
Molecular Weight615.69 g/mol
Exact Mass615.25
IUPAC Name4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
SMILESCC(=O)C1(c2ccccc2)CCN(c2nc(C)c3ccc(=O)n(-c4ccc(C(=O)NCc5ccc(C(=O)O)cc5)cc4)c3n2)CC1
InChIInChI=1S/C36H33N5O5/c1-23-30-16-17-31(43)41(29-14-12-26(13-15-29)33(44)37-22-25-8-10-27(11-9-25)34(45)46)32(30)39-35(38-23)40-20-18-36(19-21-40,24(2)42)28-6-4-3-5-7-28/h3-17H,18-22H2,1-2H3,(H,37,44)(H,45,46)
InChIKeyRDJNSLIOUNUTGX-UHFFFAOYSA-N
XLogP4.84
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.69
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225386
4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225342
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 10459691
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225359
4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225428
4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 22225076
4-[4-methyl-7-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225137
4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225088
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225180
4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225212
4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid
CID 22225128
N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide
CID 22225256

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (CID 22225152) is 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is CC(=O)C1(c2ccccc2)CCN(c2nc(C)c3ccc(=O)n(-c4ccc(C(=O)NCc5ccc(C(=O)O)cc5)cc4)c3n2)CC1.
What is the InChIKey of 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
The InChIKey is RDJNSLIOUNUTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O5/c1-23-30-16-17-31(43)41(29-14-12-26(13-15-29)33(44)37-22-25-8-10-27(11-9-25)34(45)46)32(30)39-35(38-23)40-20-18-36(19-21-40,24(2)42)28-6-4-3-5-7-28/h3-17H,18-22H2,1-2H3,(H,37,44)(H,45,46).
What are the key properties of 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?
4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 615.69 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22225152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).