7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

C28H32Cl2N6O3 — CID 123353832

About 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (PubChem CID 123353832) has the molecular formula C28H32Cl2N6O3 and a molecular weight of 571.51 g/mol. Its IUPAC name is 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 123353832
• Molecular Formula: C28H32Cl2N6O3
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.19
• IUPAC Name: 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C5(N)CC5)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C28H32Cl2N6O3/c1-37-24-15-23(20(29)13-21(24)30)34-27-18(16-31)17-33-22-14-26(25(38-2)12-19(22)27)39-11-3-6-35-7-9-36(10-8-35)28(32)4-5-28/h12-15,17H,3-11,32H2,1-2H3,(H,33,34)
• InChIKey: VMSZXPQPMDNRHM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (CID 123353832) is 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C5(N)CC5)CC4)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?

The InChIKey is VMSZXPQPMDNRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O3/c1-37-24-15-23(20(29)13-21(24)30)34-27-18(16-31)17-33-22-14-26(25(38-2)12-19(22)27)39-11-3-6-35-7-9-36(10-8-35)28(32)4-5-28/h12-15,17H,3-11,32H2,1-2H3,(H,33,34).

What are the key properties of 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?

7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 571.51 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 123353832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).