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

C42H42ClN5O7 — CID 146257140

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

1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 146257140) has the molecular formula C42H42ClN5O7 and a molecular weight of 764.28 g/mol. Its IUPAC name is 1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 146257140
• Molecular Formula: C42H42ClN5O7
• Molecular Weight: 764.28 g/mol
• Exact Mass: 763.28
• IUPAC Name: 1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccc2oc(C3CCN(CC(=O)O)CC3)nc2c1
• InChI: InChI=1S/C42H42ClN5O7/c1-26-31(5-4-6-33(26)30-8-9-37-35(17-30)46-41(55-37)29-10-13-47(14-11-29)23-40(49)50)25-54-39-18-38(53-24-28-15-27(19-44)20-45-21-28)32(16-34(39)43)22-48-12-3-2-7-36(48)42(51)52/h4-6,8-9,15-18,20-21,29,36H,2-3,7,10-14,22-25H2,1H3,(H,49,50)(H,51,52)
• InChIKey: LCPBGYNRWJBHPD-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 162.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.28
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 146257140) is 1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for 1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccc2oc(C3CCN(CC(=O)O)CC3)nc2c1.

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

The InChIKey is LCPBGYNRWJBHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClN5O7/c1-26-31(5-4-6-33(26)30-8-9-37-35(17-30)46-41(55-37)29-10-13-47(14-11-29)23-40(49)50)25-54-39-18-38(53-24-28-15-27(19-44)20-45-21-28)32(16-34(39)43)22-48-12-3-2-7-36(48)42(51)52/h4-6,8-9,15-18,20-21,29,36H,2-3,7,10-14,22-25H2,1H3,(H,49,50)(H,51,52).

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

1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 764.28 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[3-[2-[1-(carboxymethyl)piperidin-4-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146257140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).