benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate

C29H33ClN6O4 — CID 170625248

About benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate

benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 170625248) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 170625248
• Molecular Formula: C29H33ClN6O4
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.23
• IUPAC Name: benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate
• SMILES: Nc1nnc(Cl)cc1N1C[C@H]2COC[C@@H](C1)N2c1cccc(OC2CCN(C(=O)OCc3ccccc3)CC2)c1
• InChI: InChI=1S/C29H33ClN6O4/c30-27-14-26(28(31)33-32-27)35-15-22-18-38-19-23(16-35)36(22)21-7-4-8-25(13-21)40-24-9-11-34(12-10-24)29(37)39-17-20-5-2-1-3-6-20/h1-8,13-14,22-24H,9-12,15-19H2,(H2,31,33)/t22-,23+
• InChIKey: TWOUCJIHBPMZIB-ZRZAMGCNSA-N
• XLogP: 3.99
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate (CID 170625248) is benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate is Nc1nnc(Cl)cc1N1C[C@H]2COC[C@@H](C1)N2c1cccc(OC2CCN(C(=O)OCc3ccccc3)CC2)c1.

What is the InChIKey of benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is TWOUCJIHBPMZIB-ZRZAMGCNSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c30-27-14-26(28(31)33-32-27)35-15-22-18-38-19-23(16-35)36(22)21-7-4-8-25(13-21)40-24-9-11-34(12-10-24)29(37)39-17-20-5-2-1-3-6-20/h1-8,13-14,22-24H,9-12,15-19H2,(H2,31,33)/t22-,23+.

What are the key properties of benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate?

benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[(1S,5R)-7-(3-amino-6-chloropyridazin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 170625248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).