benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate

C30H35ClN6O3 — CID 170625203

About benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate

benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 170625203) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 170625203
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate
• SMILES: Nc1nnc(Cl)cc1N1CCN(c2cccc(OC3CCN(C(=O)OCc4ccccc4)CC3)c2)C2(CCC2)C1
• InChI: InChI=1S/C30H35ClN6O3/c31-27-19-26(28(32)34-33-27)36-16-17-37(30(21-36)12-5-13-30)23-8-4-9-25(18-23)40-24-10-14-35(15-11-24)29(38)39-20-22-6-2-1-3-7-22/h1-4,6-9,18-19,24H,5,10-17,20-21H2,(H2,32,34)
• InChIKey: MECCBPZAJQGGNK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate (CID 170625203) is benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate is Nc1nnc(Cl)cc1N1CCN(c2cccc(OC3CCN(C(=O)OCc4ccccc4)CC3)c2)C2(CCC2)C1.

What is the InChIKey of benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is MECCBPZAJQGGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c31-27-19-26(28(32)34-33-27)36-16-17-37(30(21-36)12-5-13-30)23-8-4-9-25(18-23)40-24-10-14-35(15-11-24)29(38)39-20-22-6-2-1-3-7-22/h1-4,6-9,18-19,24H,5,10-17,20-21H2,(H2,32,34).

What are the key properties of benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate?

benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[8-(3-amino-6-chloropyridazin-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 170625203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).