4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile

C28H27ClN4O5 — CID 10459785

About 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile

4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (PubChem CID 10459785) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
• PubChem CID: 10459785
• Molecular Formula: C28H27ClN4O5
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
• SMILES: COCC#Cc1cc(Cl)c(Nc2c(C#N)cnc3cc(OC)cc(OC4CCN(C)CC4)c23)c2c1OCO2
• InChI: InChI=1S/C28H27ClN4O5/c1-33-8-6-19(7-9-33)38-23-13-20(35-3)12-22-24(23)25(18(14-30)15-31-22)32-26-21(29)11-17(5-4-10-34-2)27-28(26)37-16-36-27/h11-13,15,19H,6-10,16H2,1-3H3,(H,31,32)
• InChIKey: OSZCIBDOTFBRSR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 98.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The IUPAC name of 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (CID 10459785) is 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The canonical SMILES for 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is COCC#Cc1cc(Cl)c(Nc2c(C#N)cnc3cc(OC)cc(OC4CCN(C)CC4)c23)c2c1OCO2.

What is the InChIKey of 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The InChIKey is OSZCIBDOTFBRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-33-8-6-19(7-9-33)38-23-13-20(35-3)12-22-24(23)25(18(14-30)15-31-22)32-26-21(29)11-17(5-4-10-34-2)27-28(26)37-16-36-27/h11-13,15,19H,6-10,16H2,1-3H3,(H,31,32).

What are the key properties of 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile has a molecular weight of 535.00 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is sourced from PubChem (CID 10459785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).