1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C43H43ClN4O7 — CID 146257128

About 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 146257128) has the molecular formula C43H43ClN4O7 and a molecular weight of 763.29 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 146257128
• Molecular Formula: C43H43ClN4O7
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.28
• IUPAC Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: COC(=O)C1CCC(c2nc3cc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN6CCCCC6C(=O)O)cc5Cl)c4C)ccc3o2)CC1
• InChI: InChI=1S/C43H43ClN4O7/c1-26-32(6-5-7-34(26)31-13-14-38-36(18-31)47-41(55-38)29-9-11-30(12-10-29)43(51)52-2)25-54-40-19-39(53-24-28-16-27(20-45)21-46-22-28)33(17-35(40)44)23-48-15-4-3-8-37(48)42(49)50/h5-7,13-14,16-19,21-22,29-30,37H,3-4,8-12,15,23-25H2,1-2H3,(H,49,50)
• InChIKey: JTNPCCAJVWEZHN-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 148.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 146257128) is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is COC(=O)C1CCC(c2nc3cc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN6CCCCC6C(=O)O)cc5Cl)c4C)ccc3o2)CC1.

What is the InChIKey of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is JTNPCCAJVWEZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43ClN4O7/c1-26-32(6-5-7-34(26)31-13-14-38-36(18-31)47-41(55-38)29-9-11-30(12-10-29)43(51)52-2)25-54-40-19-39(53-24-28-16-27(20-45)21-46-22-28)33(17-35(40)44)23-48-15-4-3-8-37(48)42(49)50/h5-7,13-14,16-19,21-22,29-30,37H,3-4,8-12,15,23-25H2,1-2H3,(H,49,50).

What are the key properties of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 763.29 g/mol, XLogP of 8.77, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146257128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).