1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine

C33H38N6O2 — CID 168918567

About 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine

1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine (PubChem CID 168918567) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine
• PubChem CID: 168918567
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine
• SMILES: C#Cc1cccc2cc(O)cc(N3CCc4c(N5CC6CCC(C5)N6)nc(OC)c(C#N)c4C3)c12.CN1CCCC1
• InChI: InChI=1S/C28H27N5O2.C5H11N/c1-3-17-5-4-6-18-11-21(34)12-25(26(17)18)32-10-9-22-24(16-32)23(13-29)28(35-2)31-27(22)33-14-19-7-8-20(15-33)30-19;1-6-4-2-3-5-6/h1,4-6,11-12,19-20,30,34H,7-10,14-16H2,2H3;2-5H2,1H3
• InChIKey: JYKOMVQMSZZWRH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 87.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine?

The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine (CID 168918567) is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine.

What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine?

The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine is C#Cc1cccc2cc(O)cc(N3CCc4c(N5CC6CCC(C5)N6)nc(OC)c(C#N)c4C3)c12.CN1CCCC1.

What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine?

The InChIKey is JYKOMVQMSZZWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2.C5H11N/c1-3-17-5-4-6-18-11-21(34)12-25(26(17)18)32-10-9-22-24(16-32)23(13-29)28(35-2)31-27(22)33-14-19-7-8-20(15-33)30-19;1-6-4-2-3-5-6/h1,4-6,11-12,19-20,30,34H,7-10,14-16H2,2H3;2-5H2,1H3.

What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine?

1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine has a molecular weight of 550.71 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine is sourced from PubChem (CID 168918567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).