tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

C42H51N9O5S — CID 177309475

About tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (PubChem CID 177309475) has the molecular formula C42H51N9O5S and a molecular weight of 794.00 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• PubChem CID: 177309475
• Molecular Formula: C42H51N9O5S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.37
• IUPAC Name: tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• SMILES: COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccc(OCCCNc3cc(-c4scnc4C)ccc3CNC(=O)OC(C)(C)C)cn2)c(N)nn1
• InChI: InChI=1S/C42H51N9O5S/c1-27-39(57-25-47-27)28-11-12-29(21-46-41(52)56-42(2,3)4)34(19-28)44-17-8-18-54-32-15-16-38(45-22-32)51-30-13-14-31(51)24-50(23-30)36-20-35(48-49-40(36)43)33-9-6-7-10-37(33)55-26-53-5/h6-7,9-12,15-16,19-20,22,25,30-31,44H,8,13-14,17-18,21,23-24,26H2,1-5H3,(H2,43,49)(H,46,52)
• InChIKey: OUMKUPVBQNNAAA-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 162.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (CID 177309475) is tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccc(OCCCNc3cc(-c4scnc4C)ccc3CNC(=O)OC(C)(C)C)cn2)c(N)nn1.

What is the InChIKey of tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The InChIKey is OUMKUPVBQNNAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N9O5S/c1-27-39(57-25-47-27)28-11-12-29(21-46-41(52)56-42(2,3)4)34(19-28)44-17-8-18-54-32-15-16-38(45-22-32)51-30-13-14-31(51)24-50(23-30)36-20-35(48-49-40(36)43)33-9-6-7-10-37(33)55-26-53-5/h6-7,9-12,15-16,19-20,22,25,30-31,44H,8,13-14,17-18,21,23-24,26H2,1-5H3,(H2,43,49)(H,46,52).

What are the key properties of tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 794.00 g/mol, XLogP of 7.30, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[3-[[6-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]oxy]propylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 177309475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).