4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

C111H129N21O8 — CID 159542194

About 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 159542194) has the molecular formula C111H129N21O8 and a molecular weight of 1885.39 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 159542194
• Molecular Formula: C111H129N21O8
• Molecular Weight: 1885.39 g/mol
• Exact Mass: 1884.03
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(O[C@H](C)CN3CC[C@@H](OC)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(O[C@H](C)CN3CC[C@H](C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(O[C@H](C)CN3CC[C@H](OC)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/2C37H43N7O3.C37H43N7O2/c2*1-5-34(45)44-19-18-43(22-28(44)12-15-38)36-30-14-17-42(33-11-7-10-27-9-6-8-25(2)35(27)33)24-32(30)40-37(31(36)20-39)47-26(3)21-41-16-13-29(23-41)46-4;1-5-34(45)44-19-18-43(23-29(44)12-15-38)36-30-14-17-42(33-11-7-10-28-9-6-8-26(3)35(28)33)24-32(30)40-37(31(36)20-39)46-27(4)22-41-16-13-25(2)21-41/h2*5-11,26,28-29H,1,12-14,16-19,21-24H2,2-4H3;5-11,25,27,29H,1,12-14,16-19,21-24H2,2-4H3/t26-,28+,29+;26-,28+,29-;25-,27+,29-/m110/s1
• InChIKey: MEIXICOFHKQVCM-JAGJEKRASA-N
• XLogP: 14.37
• TPSA: 317.65 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1885.39
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 159542194) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(O[C@H](C)CN3CC[C@@H](OC)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(O[C@H](C)CN3CC[C@H](C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(O[C@H](C)CN3CC[C@H](OC)C3)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-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is MEIXICOFHKQVCM-JAGJEKRASA-N. The full InChI is InChI=1S/2C37H43N7O3.C37H43N7O2/c2*1-5-34(45)44-19-18-43(22-28(44)12-15-38)36-30-14-17-42(33-11-7-10-27-9-6-8-25(2)35(27)33)24-32(30)40-37(31(36)20-39)47-26(3)21-41-16-13-29(23-41)46-4;1-5-34(45)44-19-18-43(23-29(44)12-15-38)36-30-14-17-42(33-11-7-10-28-9-6-8-26(3)35(28)33)24-32(30)40-37(31(36)20-39)46-27(4)22-41-16-13-25(2)21-41/h2*5-11,26,28-29H,1,12-14,16-19,21-24H2,2-4H3;5-11,25,27,29H,1,12-14,16-19,21-24H2,2-4H3/t26-,28+,29+;26-,28+,29-;25-,27+,29-/m110/s1.

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

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 1885.39 g/mol, XLogP of 14.37, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(2R)-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-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-[(2R)-1-[(3S)-3-methoxypyrrolidin-1-yl]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[(2R)-1-[(3S)-3-methylpyrrolidin-1-yl]propan-2-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 159542194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).