[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate

C31H31ClN6O4 — CID 177021298

About [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate (PubChem CID 177021298) has the molecular formula C31H31ClN6O4 and a molecular weight of 587.08 g/mol. Its IUPAC name is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate
• PubChem CID: 177021298
• Molecular Formula: C31H31ClN6O4
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.21
• IUPAC Name: [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate
• SMILES: CCN1CCN(C(=O)Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ncccc5C)cc4Cl)c3cc2OC)CC1
• InChI: InChI=1S/C31H31ClN6O4/c1-4-37-10-12-38(13-11-37)31(39)42-29-16-26-23(15-28(29)40-3)30(21(17-33)18-35-26)36-25-8-7-22(14-24(25)32)41-19-27-20(2)6-5-9-34-27/h5-9,14-16,18H,4,10-13,19H2,1-3H3,(H,35,36)
• InChIKey: SXNVVDVQMCENOA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 112.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate?

The IUPAC name of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate (CID 177021298) is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate?

The canonical SMILES for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ncccc5C)cc4Cl)c3cc2OC)CC1.

What is the InChIKey of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate?

The InChIKey is SXNVVDVQMCENOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4/c1-4-37-10-12-38(13-11-37)31(39)42-29-16-26-23(15-28(29)40-3)30(21(17-33)18-35-26)36-25-8-7-22(14-24(25)32)41-19-27-20(2)6-5-9-34-27/h5-9,14-16,18H,4,10-13,19H2,1-3H3,(H,35,36).

What are the key properties of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate?

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate has a molecular weight of 587.08 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 177021298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).