4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C23H17ClN4O4 — CID 11554178

IUPAC4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(Cl)c4)cc3c2=O)cc1
InChIInChI=1S/C23H17ClN4O4/c24-17-3-1-2-15(8-17)10-26-21(29)19-9-18-20(11-25-19)27-13-28(22(18)30)12-14-4-6-16(7-5-14)23(31)32/h1-9,11,13H,10,12H2,(H,26,29)(H,31,32)
InChIKeyHQHAWMIMHSUVQD-UHFFFAOYSA-N
MW448.87 g/mol
LogP3.12
Rot. Bonds6

About 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11554178) has the molecular formula C23H17ClN4O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11554178
Molecular FormulaC23H17ClN4O4
Molecular Weight448.87 g/mol
Exact Mass448.09
IUPAC Name4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(Cl)c4)cc3c2=O)cc1
InChIInChI=1S/C23H17ClN4O4/c24-17-3-1-2-15(8-17)10-26-21(29)19-9-18-20(11-25-19)27-13-28(22(18)30)12-14-4-6-16(7-5-14)23(31)32/h1-9,11,13H,10,12H2,(H,26,29)(H,31,32)
InChIKeyHQHAWMIMHSUVQD-UHFFFAOYSA-N
XLogP3.12
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-((6-(4-methoxybenzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3(4H)-yl)methyl)benzoic acid
CID 11259332
4-[[4-Oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11496709
4-[[6-[(4-Chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11503290
4-[[4-Oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11540282
4-[[6-[(3-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11561070
4-[[4-Oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11604052
4-[[6-[(4-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11618883
4-[[6-[(4-Methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11619541
4-[[6-[(3-Methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11662242
4-[[6-(Benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11668791
4-[[(3S)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132213680
4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132213890

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11554178) is 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(Cl)c4)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is HQHAWMIMHSUVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4/c24-17-3-1-2-15(8-17)10-26-21(29)19-9-18-20(11-25-19)27-13-28(22(18)30)12-14-4-6-16(7-5-14)23(31)32/h1-9,11,13H,10,12H2,(H,26,29)(H,31,32).
What are the key properties of 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 448.87 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3-chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11554178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).