4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid

C27H23Cl2N3O4 — CID 24811897

IUPAC4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid
SMILESCOc1ccccc1-c1nc(C2CCN(C(=O)c3cc(Cl)c(Cl)cc3C(=O)O)CC2)n2ccccc12
InChIInChI=1S/C27H23Cl2N3O4/c1-36-23-8-3-2-6-17(23)24-22-7-4-5-11-32(22)25(30-24)16-9-12-31(13-10-16)26(33)18-14-20(28)21(29)15-19(18)27(34)35/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,34,35)
InChIKeyCMNHKZYBQMFGJU-UHFFFAOYSA-N
MW524.40 g/mol
LogP6.03
Rot. Bonds5

About 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid

4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid (PubChem CID 24811897) has the molecular formula C27H23Cl2N3O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid
PubChem CID24811897
Molecular FormulaC27H23Cl2N3O4
Molecular Weight524.40 g/mol
Exact Mass523.11
IUPAC Name4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid
SMILESCOc1ccccc1-c1nc(C2CCN(C(=O)c3cc(Cl)c(Cl)cc3C(=O)O)CC2)n2ccccc12
InChIInChI=1S/C27H23Cl2N3O4/c1-36-23-8-3-2-6-17(23)24-22-7-4-5-11-32(22)25(30-24)16-9-12-31(13-10-16)26(33)18-14-20(28)21(29)15-19(18)27(34)35/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,34,35)
InChIKeyCMNHKZYBQMFGJU-UHFFFAOYSA-N
XLogP6.03
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid (CID 24811897) is 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid is COc1ccccc1-c1nc(C2CCN(C(=O)c3cc(Cl)c(Cl)cc3C(=O)O)CC2)n2ccccc12.
What is the InChIKey of 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is CMNHKZYBQMFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4/c1-36-23-8-3-2-6-17(23)24-22-7-4-5-11-32(22)25(30-24)16-9-12-31(13-10-16)26(33)18-14-20(28)21(29)15-19(18)27(34)35/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,34,35).
What are the key properties of 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid?
4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 524.40 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[4-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 24811897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).