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

C43H52N6O4 — CID 170432913

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

tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 170432913) has the molecular formula C43H52N6O4 and a molecular weight of 716.93 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 170432913
• Molecular Formula: C43H52N6O4
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.41
• IUPAC Name: tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCC(CN4CCCN(C(=O)OC(C)(C)C)CC4)CC3)cc21
• InChI: InChI=1S/C43H52N6O4/c1-43(2,3)53-42(50)49-23-11-22-47(26-27-49)29-32-20-24-48(25-21-32)35-16-17-36-38(28-35)46(4)45-40(36)37-18-19-39(51-30-33-12-7-5-8-13-33)44-41(37)52-31-34-14-9-6-10-15-34/h5-10,12-19,28,32H,11,20-27,29-31H2,1-4H3
• InChIKey: MMPNNOGHNFYIAH-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 85.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate (CID 170432913) is tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCC(CN4CCCN(C(=O)OC(C)(C)C)CC4)CC3)cc21.

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

The InChIKey is MMPNNOGHNFYIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N6O4/c1-43(2,3)53-42(50)49-23-11-22-47(26-27-49)29-32-20-24-48(25-21-32)35-16-17-36-38(28-35)46(4)45-40(36)37-18-19-39(51-30-33-12-7-5-8-13-33)44-41(37)52-31-34-14-9-6-10-15-34/h5-10,12-19,28,32H,11,20-27,29-31H2,1-4H3.

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

tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 716.93 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 170432913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).