tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C39H52N6O7 — CID 170624724

About tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170624724) has the molecular formula C39H52N6O7 and a molecular weight of 716.88 g/mol. Its IUPAC name is tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 170624724
• Molecular Formula: C39H52N6O7
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.39
• IUPAC Name: tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COCOc1ccccc1-c1cc(N2C[C@H]3CC[C@@H](C2)N3c2cccc(OC3CCNCC3)c2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C39H52N6O7/c1-38(2,3)51-36(46)45(37(47)52-39(4,5)6)35-33(22-32(41-42-35)31-13-8-9-14-34(31)49-25-48-7)43-23-27-15-16-28(24-43)44(27)26-11-10-12-30(21-26)50-29-17-19-40-20-18-29/h8-14,21-22,27-29,40H,15-20,23-25H2,1-7H3/t27-,28+
• InChIKey: LSEJEOGLCLRDPX-HNRBIFIRSA-N
• XLogP: 6.79
• TPSA: 127.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170624724) is tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COCOc1ccccc1-c1cc(N2C[C@H]3CC[C@@H](C2)N3c2cccc(OC3CCNCC3)c2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1.

What is the InChIKey of tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is LSEJEOGLCLRDPX-HNRBIFIRSA-N. The full InChI is InChI=1S/C39H52N6O7/c1-38(2,3)51-36(46)45(37(47)52-39(4,5)6)35-33(22-32(41-42-35)31-13-8-9-14-34(31)49-25-48-7)43-23-27-15-16-28(24-43)44(27)26-11-10-12-30(21-26)50-29-17-19-40-20-18-29/h8-14,21-22,27-29,40H,15-20,23-25H2,1-7H3/t27-,28+.

What are the key properties of tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 716.88 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[2-(methoxymethoxy)phenyl]-4-[(1S,5R)-8-(3-piperidin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170624724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).