4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C23H19N5O5 — CID 11698000

IUPAC4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)ccn1
InChIInChI=1S/C23H19N5O5/c1-33-20-8-15(6-7-24-20)10-26-21(29)18-9-17-19(11-25-18)27-13-28(22(17)30)12-14-2-4-16(5-3-14)23(31)32/h2-9,11,13H,10,12H2,1H3,(H,26,29)(H,31,32)
InChIKeyBKBGPDRYXCHWSD-UHFFFAOYSA-N
MW445.44 g/mol
LogP1.87
Rot. Bonds7

About 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11698000) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11698000
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)ccn1
InChIInChI=1S/C23H19N5O5/c1-33-20-8-15(6-7-24-20)10-26-21(29)18-9-17-19(11-25-18)27-13-28(22(17)30)12-14-2-4-16(5-3-14)23(31)32/h2-9,11,13H,10,12H2,1H3,(H,26,29)(H,31,32)
InChIKeyBKBGPDRYXCHWSD-UHFFFAOYSA-N
XLogP1.87
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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-[(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
5-[2-(2-methoxyphenyl)acetyl]-N-(6-methoxy-3-pyridinyl)-7,8-dihydro-6H-1,5-naphthyridine-3-carboxamide
CID 134808507
6-(2-Methoxy-3-pyridinyl)-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-4-one
CID 134810910
3-{[1-Benzyl-5-hydroxy-8-(6-methoxy-pyridin-3-yl)-2-oxo-3-phenyl-1,2-dihydro-[1,7]naphthyridine-6-carbonyl]-amino}-propionic acid
CID 68297432
5-[2-(4-hydroxyphenyl)acetyl]-N-(6-methoxy-3-pyridinyl)-7,8-dihydro-6H-1,5-naphthyridine-3-carboxamide
CID 134807065

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11698000) is 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is COc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)ccn1.
What is the InChIKey of 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is BKBGPDRYXCHWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-33-20-8-15(6-7-24-20)10-26-21(29)18-9-17-19(11-25-18)27-13-28(22(17)30)12-14-2-4-16(5-3-14)23(31)32/h2-9,11,13H,10,12H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 445.44 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).