6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile

C30H33N5O — CID 146258634

About 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile

6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile (PubChem CID 146258634) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile
• PubChem CID: 146258634
• Molecular Formula: C30H33N5O
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.27
• IUPAC Name: 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile
• SMILES: C=Cc1cccc(Nc2c(C#N)cnc3cc(CC4CCOC4)c(NC(=C)/C=C/CN(C)C)cc23)c1
• InChI: InChI=1S/C30H33N5O/c1-5-22-9-6-10-26(15-22)34-30-25(18-31)19-32-29-16-24(14-23-11-13-36-20-23)28(17-27(29)30)33-21(2)8-7-12-35(3)4/h5-10,15-17,19,23,33H,1-2,11-14,20H2,3-4H3,(H,32,34)/b8-7+
• InChIKey: BATAAELZFJHHSO-BQYQJAHWSA-N
• XLogP: 6.12
• TPSA: 73.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile (CID 146258634) is 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile is C=Cc1cccc(Nc2c(C#N)cnc3cc(CC4CCOC4)c(NC(=C)/C=C/CN(C)C)cc23)c1.

What is the InChIKey of 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile?

The InChIKey is BATAAELZFJHHSO-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H33N5O/c1-5-22-9-6-10-26(15-22)34-30-25(18-31)19-32-29-16-24(14-23-11-13-36-20-23)28(17-27(29)30)33-21(2)8-7-12-35(3)4/h5-10,15-17,19,23,33H,1-2,11-14,20H2,3-4H3,(H,32,34)/b8-7+.

What are the key properties of 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile?

6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile has a molecular weight of 479.63 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)-7-(oxolan-3-ylmethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 146258634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).