1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C34H37N5O — CID 176630888

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 176630888) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 176630888
• Molecular Formula: C34H37N5O
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.30
• IUPAC Name: 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: C#Cc1cccc2cccc(N3CCc4c(C5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5C)c(C#N)c4C3)c12
• InChI: InChI=1S/C34H37N5O/c1-3-22-7-4-8-23-9-5-11-31(32(22)23)39-16-14-28-30(20-39)29(19-35)34(40-21-27-10-6-15-38(27)2)37-33(28)24-17-25-12-13-26(18-24)36-25/h1,4-5,7-9,11,24-27,36H,6,10,12-18,20-21H2,2H3/t24?,25?,26?,27-/m0/s1
• InChIKey: GGFZNHVISVQBOY-GVHAAITQSA-N
• XLogP: 5.12
• TPSA: 64.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 176630888) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

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

The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is C#Cc1cccc2cccc(N3CCc4c(C5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5C)c(C#N)c4C3)c12.

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

The InChIKey is GGFZNHVISVQBOY-GVHAAITQSA-N. The full InChI is InChI=1S/C34H37N5O/c1-3-22-7-4-8-23-9-5-11-31(32(22)23)39-16-14-28-30(20-39)29(19-35)34(40-21-27-10-6-15-38(27)2)37-33(28)24-17-25-12-13-26(18-24)36-25/h1,4-5,7-9,11,24-27,36H,6,10,12-18,20-21H2,2H3/t24?,25?,26?,27-/m0/s1.

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

1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 531.70 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynylnaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 176630888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).