4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

C25H21N3O5 — CID 24801536

IUPAC4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-20-9-4-16(5-10-20)13-26-23(29)19-8-11-22-21(12-19)24(30)28(15-27-22)14-17-2-6-18(7-3-17)25(31)32/h2-12,15H,13-14H2,1H3,(H,26,29)(H,31,32)
InChIKeyWMRPTLRLGQOISA-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.08
Rot. Bonds7

About 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 24801536) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID24801536
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C25H21N3O5/c1-33-20-9-4-16(5-10-20)13-26-23(29)19-8-11-22-21(12-19)24(30)28(15-27-22)14-17-2-6-18(7-3-17)25(31)32/h2-12,15H,13-14H2,1H3,(H,26,29)(H,31,32)
InChIKeyWMRPTLRLGQOISA-UHFFFAOYSA-N
XLogP3.08
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (CID 24801536) is 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is COc1ccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1.
What is the InChIKey of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is WMRPTLRLGQOISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-33-20-9-4-16(5-10-20)13-26-23(29)19-8-11-22-21(12-19)24(30)28(15-27-22)14-17-2-6-18(7-3-17)25(31)32/h2-12,15H,13-14H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 24801536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).