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

C34H41FN8O2 — CID 166819262

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

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 166819262) has the molecular formula C34H41FN8O2 and a molecular weight of 612.75 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 166819262
• Molecular Formula: C34H41FN8O2
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.33
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)ccc4c2N(C)CCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H41FN8O2/c1-4-30(44)43-18-17-42(20-24(43)11-13-36)32-26-12-16-41(33-28(35)10-9-23-7-5-15-40(3)31(23)33)21-29(26)38-34(27(32)19-37)45-22-25-8-6-14-39(25)2/h4,9-10,24-25H,1,5-8,11-12,14-18,20-22H2,2-3H3/t24-,25-/m0/s1
• InChIKey: INTPZHZEKZCXIZ-DQEYMECFSA-N
• XLogP: 3.63
• TPSA: 102.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 166819262) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)ccc4c2N(C)CCC4)C3)C[C@@H]1CC#N.

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

The InChIKey is INTPZHZEKZCXIZ-DQEYMECFSA-N. The full InChI is InChI=1S/C34H41FN8O2/c1-4-30(44)43-18-17-42(20-24(43)11-13-36)32-26-12-16-41(33-28(35)10-9-23-7-5-15-40(3)31(23)33)21-29(26)38-34(27(32)19-37)45-22-25-8-6-14-39(25)2/h4,9-10,24-25H,1,5-8,11-12,14-18,20-22H2,2-3H3/t24-,25-/m0/s1.

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

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 612.75 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166819262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).