tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C34H45N7O4 — CID 177309508

About tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177309508) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 177309508
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1ccccc1-c1cc(N2CCN(Cc3ccc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cc3)CC2)c(N)nn1
• InChI: InChI=1S/C34H45N7O4/c1-34(2,3)45-33(42)41-26-13-14-27(41)22-40(21-26)25-11-9-24(10-12-25)20-38-15-17-39(18-16-38)30-19-29(36-37-32(30)35)28-7-5-6-8-31(28)44-23-43-4/h5-12,19,26-27H,13-18,20-23H2,1-4H3,(H2,35,37)
• InChIKey: LEMKXIRQHOVGBA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 109.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 177309508) is tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1ccccc1-c1cc(N2CCN(Cc3ccc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cc3)CC2)c(N)nn1.

What is the InChIKey of tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LEMKXIRQHOVGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-34(2,3)45-33(42)41-26-13-14-27(41)22-40(21-26)25-11-9-24(10-12-25)20-38-15-17-39(18-16-38)30-19-29(36-37-32(30)35)28-7-5-6-8-31(28)44-23-43-4/h5-12,19,26-27H,13-18,20-23H2,1-4H3,(H2,35,37).

What are the key properties of tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177309508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).