benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate

C47H51N5O5 — CID 170617044

About benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate

benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 170617044) has the molecular formula C47H51N5O5 and a molecular weight of 765.96 g/mol. Its IUPAC name is benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
• PubChem CID: 170617044
• Molecular Formula: C47H51N5O5
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.39
• IUPAC Name: benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC([C@](C)(O)C4CCN(C(=O)OCc5ccccc5)CC4)CC3)c21
• InChI: InChI=1S/C47H51N5O5/c1-47(54,38-25-29-52(30-26-38)46(53)57-33-36-17-10-5-11-18-36)37-23-27-51(28-24-37)41-20-12-19-39-43(49-50(2)44(39)41)40-21-22-42(55-31-34-13-6-3-7-14-34)48-45(40)56-32-35-15-8-4-9-16-35/h3-22,37-38,54H,23-33H2,1-2H3/t47-/m0/s1
• InChIKey: AIUNKDVKSBUZCD-MFERNQICSA-N
• XLogP: 8.81
• TPSA: 102.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate (CID 170617044) is benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC([C@](C)(O)C4CCN(C(=O)OCc5ccccc5)CC4)CC3)c21.

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

The InChIKey is AIUNKDVKSBUZCD-MFERNQICSA-N. The full InChI is InChI=1S/C47H51N5O5/c1-47(54,38-25-29-52(30-26-38)46(53)57-33-36-17-10-5-11-18-36)37-23-27-51(28-24-37)41-20-12-19-39-43(49-50(2)44(39)41)40-21-22-42(55-31-34-13-6-3-7-14-34)48-45(40)56-32-35-15-8-4-9-16-35/h3-22,37-38,54H,23-33H2,1-2H3/t47-/m0/s1.

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

benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 765.96 g/mol, XLogP of 8.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170617044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).