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

C33H42FN7O2 — CID 166818648

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

2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818648) has the molecular formula C33H42FN7O2 and a molecular weight of 587.74 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166818648
• Molecular Formula: C33H42FN7O2
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.34
• IUPAC Name: 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4c2N(C)CCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H42FN7O2/c1-4-32(42)41-18-17-40(20-23(41)11-13-35)30-19-31(43-22-24-7-5-14-37(24)2)36-28-21-39(16-12-26(28)30)29-10-9-27(34)25-8-6-15-38(3)33(25)29/h4,9-10,19,23-24H,1,5-8,11-12,14-18,20-22H2,2-3H3/t23-,24-/m0/s1
• InChIKey: RGACGSSWKHQBHD-ZEQRLZLVSA-N
• XLogP: 3.76
• TPSA: 79.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	3.76
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 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818648) is 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4c2N(C)CCC4)C3)C[C@@H]1CC#N.

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

The InChIKey is RGACGSSWKHQBHD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H42FN7O2/c1-4-32(42)41-18-17-40(20-23(41)11-13-35)30-19-31(43-22-24-7-5-14-37(24)2)36-28-21-39(16-12-26(28)30)29-10-9-27(34)25-8-6-15-38(3)33(25)29/h4,9-10,19,23-24H,1,5-8,11-12,14-18,20-22H2,2-3H3/t23-,24-/m0/s1.

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

2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 587.74 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).