benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate

C35H39N7O3 — CID 170625891

About benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate

benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 170625891) has the molecular formula C35H39N7O3 and a molecular weight of 605.74 g/mol. Its IUPAC name is benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 170625891
• Molecular Formula: C35H39N7O3
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.31
• IUPAC Name: benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(CN2CCN(C(=O)OCc3ccccc3)CC2)c1
• InChI: InChI=1S/C35H39N7O3/c36-34-32(20-31(37-38-34)30-11-4-5-12-33(30)43)41-22-28-13-14-29(23-41)42(28)27-10-6-9-26(19-27)21-39-15-17-40(18-16-39)35(44)45-24-25-7-2-1-3-8-25/h1-12,19-20,28-29,43H,13-18,21-24H2,(H2,36,38)/t28-,29+
• InChIKey: LSOGDTAAVKGAIE-ISILISOKSA-N
• XLogP: 4.74
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate (CID 170625891) is benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate is Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(CN2CCN(C(=O)OCc3ccccc3)CC2)c1.

What is the InChIKey of benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is LSOGDTAAVKGAIE-ISILISOKSA-N. The full InChI is InChI=1S/C35H39N7O3/c36-34-32(20-31(37-38-34)30-11-4-5-12-33(30)43)41-22-28-13-14-29(23-41)42(28)27-10-6-9-26(19-27)21-39-15-17-40(18-16-39)35(44)45-24-25-7-2-1-3-8-25/h1-12,19-20,28-29,43H,13-18,21-24H2,(H2,36,38)/t28-,29+.

What are the key properties of benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate?

benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170625891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).