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

C38H42FN7O2 — CID 158951778

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

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 158951778) has the molecular formula C38H42FN7O2 and a molecular weight of 647.80 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 158951778
• Molecular Formula: C38H42FN7O2
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.34
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CC(C)(F)C4)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C38H42FN7O2/c1-4-33(47)46-19-18-44(21-28(46)12-15-40)35-29-13-17-43(32-11-6-10-27-9-5-8-26(2)34(27)32)22-31(29)42-36(30(35)20-41)48-25-38-14-7-16-45(38)24-37(3,39)23-38/h4-6,8-11,28H,1,7,12-14,16-19,21-25H2,2-3H3/t28-,37?,38?/m0/s1
• InChIKey: AFTQAZXAWZJLRQ-YMHZBTCISA-N
• XLogP: 5.44
• TPSA: 99.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	5.44
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 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 158951778) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-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]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CC(C)(F)C4)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is AFTQAZXAWZJLRQ-YMHZBTCISA-N. The full InChI is InChI=1S/C38H42FN7O2/c1-4-33(47)46-19-18-44(21-28(46)12-15-40)35-29-13-17-43(32-11-6-10-27-9-5-8-26(2)34(27)32)22-31(29)42-36(30(35)20-41)48-25-38-14-7-16-45(38)24-37(3,39)23-38/h4-6,8-11,28H,1,7,12-14,16-19,21-25H2,2-3H3/t28-,37?,38?/m0/s1.

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

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 647.80 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 158951778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).