3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate

C32H33N6O3- — CID 163750517

About 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate

3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate (PubChem CID 163750517) has the molecular formula C32H33N6O3- and a molecular weight of 549.66 g/mol. Its IUPAC name is 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate.

Molecular Properties

• Compound Name: 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate
• PubChem CID: 163750517
• Molecular Formula: C32H33N6O3-
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OCCC[O-])nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H33N6O3/c1-3-29(40)38-16-15-37(20-24(38)11-13-33)31-25-12-14-36(28-10-5-9-23-8-4-7-22(2)30(23)28)21-27(25)35-32(26(31)19-34)41-18-6-17-39/h3-5,7-10,24H,1,6,11-12,14-18,20-21H2,2H3/q-1/t24-/m0/s1
• InChIKey: LPOZNNOLHWTMPW-DEOSSOPVSA-N
• XLogP: 3.22
• TPSA: 119.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate?

The IUPAC name of 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate (CID 163750517) is 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate.

What is the SMILES notation for 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate?

The canonical SMILES for 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate is C=CC(=O)N1CCN(c2c(C#N)c(OCCC[O-])nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate?

The InChIKey is LPOZNNOLHWTMPW-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33N6O3/c1-3-29(40)38-16-15-37(20-24(38)11-13-33)31-25-12-14-36(28-10-5-9-23-8-4-7-22(2)30(23)28)21-27(25)35-32(26(31)19-34)41-18-6-17-39/h3-5,7-10,24H,1,6,11-12,14-18,20-21H2,2H3/q-1/t24-/m0/s1.

What are the key properties of 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate?

3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate has a molecular weight of 549.66 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]oxy]propan-1-olate is sourced from PubChem (CID 163750517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).