2-[(2S)-4-[7-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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

C33H41ClFN7O2 — CID 166818991

About 2-[(2S)-4-[7-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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 166818991) has the molecular formula C33H41ClFN7O2 and a molecular weight of 622.19 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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: 166818991
• Molecular Formula: C33H41ClFN7O2
• Molecular Weight: 622.19 g/mol
• Exact Mass: 621.30
• IUPAC Name: 2-[(2S)-4-[7-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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(c2c(F)c(Cl)cc4c2CN(C)CC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H41ClFN7O2/c1-4-31(43)42-15-14-40(18-23(42)7-10-36)29-17-30(44-21-24-6-5-11-39(24)3)37-28-20-41(13-9-25(28)29)33-26-19-38(2)12-8-22(26)16-27(34)32(33)35/h4,16-17,23-24H,1,5-9,11-15,18-21H2,2-3H3/t23-,24-/m0/s1
• InChIKey: QOTVJAHSZVFBRJ-ZEQRLZLVSA-N
• XLogP: 4.01
• TPSA: 79.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.19
LogP ≤ 5	4.01
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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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 166818991) is 2-[(2S)-4-[7-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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(c2c(F)c(Cl)cc4c2CN(C)CC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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 QOTVJAHSZVFBRJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H41ClFN7O2/c1-4-31(43)42-15-14-40(18-23(42)7-10-36)29-17-30(44-21-24-6-5-11-39(24)3)37-28-20-41(13-9-25(28)29)33-26-19-38(2)12-8-22(26)16-27(34)32(33)35/h4,16-17,23-24H,1,5-9,11-15,18-21H2,2-3H3/t23-,24-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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 622.19 g/mol, XLogP of 4.01, 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-(6-chloro-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-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 166818991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).