8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C28H26ClN5 — CID 146559091

About 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 146559091) has the molecular formula C28H26ClN5 and a molecular weight of 468.00 g/mol. Its IUPAC name is 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 146559091
• Molecular Formula: C28H26ClN5
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.19
• IUPAC Name: 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: C#C[C@@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)C(=C)/C=C\C=N\C
• InChI: InChI=1S/C28H26ClN5/c1-5-25(19(3)11-10-14-31-4)33-22-15-23-27(21(17-30)18-32-28(23)24(29)16-22)34-26(6-2)20-12-8-7-9-13-20/h1,7-16,18,25-26,33H,3,6H2,2,4H3,(H,32,34)/b11-10-,31-14+/t25-,26-/m1/s1
• InChIKey: QMJOSIAIICTLRH-FKLRTBTLSA-N
• XLogP: 6.55
• TPSA: 73.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 146559091) is 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is C#C[C@@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)C(=C)/C=C\C=N\C.

What is the InChIKey of 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The InChIKey is QMJOSIAIICTLRH-FKLRTBTLSA-N. The full InChI is InChI=1S/C28H26ClN5/c1-5-25(19(3)11-10-14-31-4)33-22-15-23-27(21(17-30)18-32-28(23)24(29)16-22)34-26(6-2)20-12-8-7-9-13-20/h1,7-16,18,25-26,33H,3,6H2,2,4H3,(H,32,34)/b11-10-,31-14+/t25-,26-/m1/s1.

What are the key properties of 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 468.00 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 146559091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).