6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile

C29H27Cl2N5O2 — CID 89496228

About 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile

6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (PubChem CID 89496228) has the molecular formula C29H27Cl2N5O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
• PubChem CID: 89496228
• Molecular Formula: C29H27Cl2N5O2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.15
• IUPAC Name: 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
• SMILES: CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5Cl)c(Cl)c4)c3cc2N)CC1
• InChI: InChI=1S/C29H27Cl2N5O2/c1-36-10-8-21(9-11-36)38-28-14-26-22(13-25(28)33)29(19(15-32)16-34-26)35-20-6-7-27(24(31)12-20)37-17-18-4-2-3-5-23(18)30/h2-7,12-14,16,21H,8-11,17,33H2,1H3,(H,34,35)
• InChIKey: YNAKCVRNXOHHEN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The IUPAC name of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (CID 89496228) is 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

What is the SMILES notation for 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The canonical SMILES for 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5Cl)c(Cl)c4)c3cc2N)CC1.

What is the InChIKey of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The InChIKey is YNAKCVRNXOHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2/c1-36-10-8-21(9-11-36)38-28-14-26-22(13-25(28)33)29(19(15-32)16-34-26)35-20-6-7-27(24(31)12-20)37-17-18-4-2-3-5-23(18)30/h2-7,12-14,16,21H,8-11,17,33H2,1H3,(H,34,35).

What are the key properties of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile has a molecular weight of 548.47 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is sourced from PubChem (CID 89496228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).