benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate

C30H36ClN7O2 — CID 170625195

About benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate

benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate (PubChem CID 170625195) has the molecular formula C30H36ClN7O2 and a molecular weight of 562.12 g/mol. Its IUPAC name is benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate
• PubChem CID: 170625195
• Molecular Formula: C30H36ClN7O2
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.26
• IUPAC Name: benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate
• SMILES: CN(c1cccc(N2[C@@H]3CC[C@H]2CN(c2cc(Cl)nnc2N)C3)c1)C1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C30H36ClN7O2/c1-35(22-12-14-36(15-13-22)30(39)40-20-21-6-3-2-4-7-21)23-8-5-9-24(16-23)38-25-10-11-26(38)19-37(18-25)27-17-28(31)33-34-29(27)32/h2-9,16-17,22,25-26H,10-15,18-20H2,1H3,(H2,32,34)/t25-,26+
• InChIKey: SLBKISINZYFQRB-WMPKNSHKSA-N
• XLogP: 4.81
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate (CID 170625195) is benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate is CN(c1cccc(N2[C@@H]3CC[C@H]2CN(c2cc(Cl)nnc2N)C3)c1)C1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate?

The InChIKey is SLBKISINZYFQRB-WMPKNSHKSA-N. The full InChI is InChI=1S/C30H36ClN7O2/c1-35(22-12-14-36(15-13-22)30(39)40-20-21-6-3-2-4-7-21)23-8-5-9-24(16-23)38-25-10-11-26(38)19-37(18-25)27-17-28(31)33-34-29(27)32/h2-9,16-17,22,25-26H,10-15,18-20H2,1H3,(H2,32,34)/t25-,26+.

What are the key properties of benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate?

benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate has a molecular weight of 562.12 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 170625195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).