1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine

C45H56N8O4 — CID 68963001

About 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine

1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine (PubChem CID 68963001) has the molecular formula C45H56N8O4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine.

Molecular Properties

• Compound Name: 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine
• PubChem CID: 68963001
• Molecular Formula: C45H56N8O4
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.44
• IUPAC Name: 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine
• SMILES: COc1ccc(-c2cnc(N(C3CCNCC3)N(c3ncc(-c4ccc(OC)cc4)cn3)C3CCN(Cc4cc(OC(C)C)cc(OC(C)C)c4)CC3)nc2)cc1
• InChI: InChI=1S/C45H56N8O4/c1-31(2)56-42-23-33(24-43(25-42)57-32(3)4)30-51-21-17-39(18-22-51)53(45-49-28-37(29-50-45)35-9-13-41(55-6)14-10-35)52(38-15-19-46-20-16-38)44-47-26-36(27-48-44)34-7-11-40(54-5)12-8-34/h7-14,23-29,31-32,38-39,46H,15-22,30H2,1-6H3
• InChIKey: CAWZDHMTZUHDOT-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 110.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.00
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine?

The IUPAC name of 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine (CID 68963001) is 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine.

What is the SMILES notation for 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine?

The canonical SMILES for 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine is COc1ccc(-c2cnc(N(C3CCNCC3)N(c3ncc(-c4ccc(OC)cc4)cn3)C3CCN(Cc4cc(OC(C)C)cc(OC(C)C)c4)CC3)nc2)cc1.

What is the InChIKey of 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine?

The InChIKey is CAWZDHMTZUHDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N8O4/c1-31(2)56-42-23-33(24-43(25-42)57-32(3)4)30-51-21-17-39(18-22-51)53(45-49-28-37(29-50-45)35-9-13-41(55-6)14-10-35)52(38-15-19-46-20-16-38)44-47-26-36(27-48-44)34-7-11-40(54-5)12-8-34/h7-14,23-29,31-32,38-39,46H,15-22,30H2,1-6H3.

What are the key properties of 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine?

1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine has a molecular weight of 773.00 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine is sourced from PubChem (CID 68963001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).