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

C34H37N7O2 — CID 172550238

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

6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 172550238) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 172550238
• Molecular Formula: C34H37N7O2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.30
• IUPAC Name: 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2cccc3cccc(N4CCc5cnc(OC[C@@H]6CCCN6C)c(C#N)c5C4)c23)C[C@H]1CC#N
• InChI: InChI=1S/C34H37N7O2/c1-3-32(42)41-18-17-40(21-26(41)12-14-35)31-11-5-8-24-7-4-10-30(33(24)31)39-16-13-25-20-37-34(28(19-36)29(25)22-39)43-23-27-9-6-15-38(27)2/h3-5,7-8,10-11,20,26-27H,1,6,9,12-13,15-18,21-23H2,2H3/t26-,27+/m1/s1
• InChIKey: OEQYIUBFDMPEIT-SXOMAYOGSA-N
• XLogP: 4.26
• TPSA: 99.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 172550238) is 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

What is the SMILES notation for 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The canonical SMILES for 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is C=CC(=O)N1CCN(c2cccc3cccc(N4CCc5cnc(OC[C@@H]6CCCN6C)c(C#N)c5C4)c23)C[C@H]1CC#N.

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

The InChIKey is OEQYIUBFDMPEIT-SXOMAYOGSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-3-32(42)41-18-17-40(21-26(41)12-14-35)31-11-5-8-24-7-4-10-30(33(24)31)39-16-13-25-20-37-34(28(19-36)29(25)22-39)43-23-27-9-6-15-38(27)2/h3-5,7-8,10-11,20,26-27H,1,6,9,12-13,15-18,21-23H2,2H3/t26-,27+/m1/s1.

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

6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 575.72 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]naphthalen-1-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 172550238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).