1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C35H38N6O — CID 168918589

About 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 168918589) has the molecular formula C35H38N6O and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 168918589
• Molecular Formula: C35H38N6O
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.31
• IUPAC Name: 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: C#Cc1cccc2cccc(N3CCc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)c(C#N)c4C3)c12
• InChI: InChI=1S/C35H38N6O/c1-2-24-7-3-8-25-9-4-10-31(32(24)25)39-18-13-28-30(22-39)29(19-36)34(42-23-35-14-5-16-41(35)17-6-15-35)38-33(28)40-20-26-11-12-27(21-40)37-26/h1,3-4,7-10,26-27,37H,5-6,11-18,20-23H2
• InChIKey: QAJUWJPDFKAIRK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 67.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 168918589) is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is C#Cc1cccc2cccc(N3CCc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)c(C#N)c4C3)c12.

What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The InChIKey is QAJUWJPDFKAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O/c1-2-24-7-3-8-25-9-4-10-31(32(24)25)39-18-13-28-30(22-39)29(19-36)34(42-23-35-14-5-16-41(35)17-6-15-35)38-33(28)40-20-26-11-12-27(21-40)37-26/h1,3-4,7-10,26-27,37H,5-6,11-18,20-23H2.

What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 558.73 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 168918589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).