tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C43H52N6O5 — CID 170433010

About tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 170433010) has the molecular formula C43H52N6O5 and a molecular weight of 732.93 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 170433010
• Molecular Formula: C43H52N6O5
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.40
• IUPAC Name: tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4CO)CC3)c21
• InChI: InChI=1S/C43H52N6O5/c1-43(2,3)54-42(51)49-25-24-48(34(27-49)28-50)26-31-20-22-47(23-21-31)37-17-11-16-35-39(45-46(4)40(35)37)36-18-19-38(52-29-32-12-7-5-8-13-32)44-41(36)53-30-33-14-9-6-10-15-33/h5-19,31,34,50H,20-30H2,1-4H3/t34-/m1/s1
• InChIKey: RZSDKVAGKSDLBG-UUWRZZSWSA-N
• XLogP: 6.92
• TPSA: 105.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 170433010) is tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4CO)CC3)c21.

What is the InChIKey of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is RZSDKVAGKSDLBG-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H52N6O5/c1-43(2,3)54-42(51)49-25-24-48(34(27-49)28-50)26-31-20-22-47(23-21-31)37-17-11-16-35-39(45-46(4)40(35)37)36-18-19-38(52-29-32-12-7-5-8-13-32)44-41(36)53-30-33-14-9-6-10-15-33/h5-19,31,34,50H,20-30H2,1-4H3/t34-/m1/s1.

What are the key properties of tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 732.93 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170433010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).