4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C27H29ClN2O5 — CID 58216261

About 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216261) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58216261
• Molecular Formula: C27H29ClN2O5
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.18
• IUPAC Name: 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: COc1cc(OC)cc(N(C)Cc2c(C3CC3)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C27H29ClN2O5/c1-29(20-12-21(34-2)14-22(13-20)35-3)16-25-23(18-8-9-18)15-24(28)26(31)30(25)11-10-17-4-6-19(7-5-17)27(32)33/h4-7,12-15,18H,8-11,16H2,1-3H3,(H,32,33)
• InChIKey: GREQAPFRSSAJAV-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58216261) is 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is COc1cc(OC)cc(N(C)Cc2c(C3CC3)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is GREQAPFRSSAJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-29(20-12-21(34-2)14-22(13-20)35-3)16-25-23(18-8-9-18)15-24(28)26(31)30(25)11-10-17-4-6-19(7-5-17)27(32)33/h4-7,12-15,18H,8-11,16H2,1-3H3,(H,32,33).

What are the key properties of 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 496.99 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).