tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate

C34H50N6O6 — CID 168903011

About tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 168903011) has the molecular formula C34H50N6O6 and a molecular weight of 638.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate
• PubChem CID: 168903011
• Molecular Formula: C34H50N6O6
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.38
• IUPAC Name: tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate
• SMILES: COCOc1ccccc1-c1cc(N2CCC3(CC2)CN(C2CC(OC4CCN(C(=O)OC(C)(C)C)CC4)C2)CCO3)c(N)nn1
• InChI: InChI=1S/C34H50N6O6/c1-33(2,3)46-32(41)39-13-9-25(10-14-39)45-26-19-24(20-26)40-17-18-44-34(22-40)11-15-38(16-12-34)29-21-28(36-37-31(29)35)27-7-5-6-8-30(27)43-23-42-4/h5-8,21,24-26H,9-20,22-23H2,1-4H3,(H2,35,37)
• InChIKey: CPFDIYBVQYLWDI-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 124.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate (CID 168903011) is tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate is COCOc1ccccc1-c1cc(N2CCC3(CC2)CN(C2CC(OC4CCN(C(=O)OC(C)(C)C)CC4)C2)CCO3)c(N)nn1.

What is the InChIKey of tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate?

The InChIKey is CPFDIYBVQYLWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O6/c1-33(2,3)46-32(41)39-13-9-25(10-14-39)45-26-19-24(20-26)40-17-18-44-34(22-40)11-15-38(16-12-34)29-21-28(36-37-31(29)35)27-7-5-6-8-30(27)43-23-42-4/h5-8,21,24-26H,9-20,22-23H2,1-4H3,(H2,35,37).

What are the key properties of tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate?

tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 638.81 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 168903011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).