tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C49H69N7O8 — CID 176563212

About tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176563212) has the molecular formula C49H69N7O8 and a molecular weight of 884.13 g/mol. Its IUPAC name is tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 176563212
• Molecular Formula: C49H69N7O8
• Molecular Weight: 884.13 g/mol
• Exact Mass: 883.52
• IUPAC Name: tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCCCOC(OCCCC)C1CCN(c2cc(N3C4CCC3CN(c3cc(-c5ccccc5OCOC)nnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C4)ccc2C#N)CC1
• InChI: InChI=1S/C49H69N7O8/c1-10-12-26-60-45(61-27-13-11-2)34-22-24-53(25-23-34)41-28-36(19-18-35(41)30-50)55-37-20-21-38(55)32-54(31-37)42-29-40(39-16-14-15-17-43(39)62-33-59-9)51-52-44(42)56(46(57)63-48(3,4)5)47(58)64-49(6,7)8/h14-19,28-29,34,37-38,45H,10-13,20-27,31-33H2,1-9H3
• InChIKey: DFWLYRZDUHNNBP-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 152.05 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.13
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
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-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176563212) is tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCCCOC(OCCCC)C1CCN(c2cc(N3C4CCC3CN(c3cc(-c5ccccc5OCOC)nnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C4)ccc2C#N)CC1.

What is the InChIKey of tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is DFWLYRZDUHNNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69N7O8/c1-10-12-26-60-45(61-27-13-11-2)34-22-24-53(25-23-34)41-28-36(19-18-35(41)30-50)55-37-20-21-38(55)32-54(31-37)42-29-40(39-16-14-15-17-43(39)62-33-59-9)51-52-44(42)56(46(57)63-48(3,4)5)47(58)64-49(6,7)8/h14-19,28-29,34,37-38,45H,10-13,20-27,31-33H2,1-9H3.

What are the key properties of tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 884.13 g/mol, XLogP of 9.71, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176563212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).