tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate

C38H43N5O4 — CID 170629833

About tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 170629833) has the molecular formula C38H43N5O4 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
• PubChem CID: 170629833
• Molecular Formula: C38H43N5O4
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.33
• IUPAC Name: tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCC[C@@H](CNC(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)39-23-29-16-11-21-43(24-29)30-17-18-31-33(22-30)42(4)41-35(31)32-19-20-34(45-25-27-12-7-5-8-13-27)40-36(32)46-26-28-14-9-6-10-15-28/h5-10,12-15,17-20,22,29H,11,16,21,23-26H2,1-4H3,(H,39,44)/t29-/m0/s1
• InChIKey: BRLQEUHPHXUFTI-LJAQVGFWSA-N
• XLogP: 7.53
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate (CID 170629833) is tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCC[C@@H](CNC(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate?

The InChIKey is BRLQEUHPHXUFTI-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)39-23-29-16-11-21-43(24-29)30-17-18-31-33(22-30)42(4)41-35(31)32-19-20-34(45-25-27-12-7-5-8-13-27)40-36(32)46-26-28-14-9-6-10-15-28/h5-10,12-15,17-20,22,29H,11,16,21,23-26H2,1-4H3,(H,39,44)/t29-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 633.79 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 170629833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).