1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C33H35N7O2 — CID 168918560

About 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 168918560) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 168918560
• Molecular Formula: C33H35N7O2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.29
• IUPAC Name: 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: C#Cc1cccc2cc(O)cc(N3CCc4c(N5CCN[C@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)c(C#N)c4C3)c12
• InChI: InChI=1S/C33H35N7O2/c1-3-22-6-4-7-23-16-26(41)17-30(31(22)23)39-14-10-27-29(20-39)28(18-35)33(42-21-25-8-5-13-38(25)2)37-32(27)40-15-12-36-24(19-40)9-11-34/h1,4,6-7,16-17,24-25,36,41H,5,8-10,12-15,19-21H2,2H3/t24-,25+/m1/s1
• InChIKey: ARPDRPBXLQARPS-RPBOFIJWSA-N
• XLogP: 3.52
• TPSA: 111.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The IUPAC name of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 168918560) is 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-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-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The canonical SMILES for 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is C#Cc1cccc2cc(O)cc(N3CCc4c(N5CCN[C@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)c(C#N)c4C3)c12.

What is the InChIKey of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The InChIKey is ARPDRPBXLQARPS-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-3-22-6-4-7-23-16-26(41)17-30(31(22)23)39-14-10-27-29(20-39)28(18-35)33(42-21-25-8-5-13-38(25)2)37-32(27)40-15-12-36-24(19-40)9-11-34/h1,4,6-7,16-17,24-25,36,41H,5,8-10,12-15,19-21H2,2H3/t24-,25+/m1/s1.

What are the key properties of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 561.69 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-(8-ethynyl-3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 168918560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).