4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

C24H22N6O4 — CID 46225476

IUPAC4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)c1
InChIInChI=1S/C24H22N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)(H,32,33)
InChIKeyNAQYQAFYLLAUJD-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.73
Rot. Bonds8

About 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 46225476) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID46225476
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)c1
InChIInChI=1S/C24H22N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)(H,32,33)
InChIKeyNAQYQAFYLLAUJD-UHFFFAOYSA-N
XLogP2.73
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 46225476) is 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is COc1cccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)c1.
What is the InChIKey of 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is NAQYQAFYLLAUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)(H,32,33).
What are the key properties of 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 458.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46225476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).