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

C31H36N6O2 — CID 168918562

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

6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine (PubChem CID 168918562) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine
• PubChem CID: 168918562
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine
• SMILES: C#Cc1cccc2cc(O)cc(N3CCc4c(N5CCNCC5)nc(OC)c(C#N)c4C3)c12.CN1CCCC1
• InChI: InChI=1S/C26H25N5O2.C5H11N/c1-3-17-5-4-6-18-13-19(32)14-23(24(17)18)31-10-7-20-22(16-31)21(15-27)26(33-2)29-25(20)30-11-8-28-9-12-30;1-6-4-2-3-5-6/h1,4-6,13-14,28,32H,7-12,16H2,2H3;2-5H2,1H3
• InChIKey: VEMHFFLZMXMMDJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 87.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.49
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 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine?

The IUPAC name of 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine (CID 168918562) is 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine.

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

The canonical SMILES for 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine is C#Cc1cccc2cc(O)cc(N3CCc4c(N5CCNCC5)nc(OC)c(C#N)c4C3)c12.CN1CCCC1.

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

The InChIKey is VEMHFFLZMXMMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C5H11N/c1-3-17-5-4-6-18-13-19(32)14-23(24(17)18)31-10-7-20-22(16-31)21(15-27)26(33-2)29-25(20)30-11-8-28-9-12-30;1-6-4-2-3-5-6/h1,4-6,13-14,28,32H,7-12,16H2,2H3;2-5H2,1H3.

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

6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine has a molecular weight of 524.67 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-methoxy-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile;1-methylpyrrolidine is sourced from PubChem (CID 168918562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).