4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid

C40H45N5O5 — CID 170433417

About 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid

4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid (PubChem CID 170433417) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
• PubChem CID: 170433417
• Molecular Formula: C40H45N5O5
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.34
• IUPAC Name: 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC([C@@](C)(O)C4CCN(C(=O)O)CC4)CC3)c21
• InChI: InChI=1S/C40H45N5O5/c1-40(48,31-20-24-45(25-21-31)39(46)47)30-18-22-44(23-19-30)34-15-9-14-32-36(42-43(2)37(32)34)33-16-17-35(49-26-28-10-5-3-6-11-28)41-38(33)50-27-29-12-7-4-8-13-29/h3-17,30-31,48H,18-27H2,1-2H3,(H,46,47)/t40-/m1/s1
• InChIKey: SLMVZHWQTBSJOY-RRHRGVEJSA-N
• XLogP: 7.15
• TPSA: 113.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid (CID 170433417) is 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC([C@@](C)(O)C4CCN(C(=O)O)CC4)CC3)c21.

What is the InChIKey of 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid?

The InChIKey is SLMVZHWQTBSJOY-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H45N5O5/c1-40(48,31-20-24-45(25-21-31)39(46)47)30-18-22-44(23-19-30)34-15-9-14-32-36(42-43(2)37(32)34)33-16-17-35(49-26-28-10-5-3-6-11-28)41-38(33)50-27-29-12-7-4-8-13-29/h3-17,30-31,48H,18-27H2,1-2H3,(H,46,47)/t40-/m1/s1.

What are the key properties of 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid?

4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid has a molecular weight of 675.83 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170433417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).