[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate

C34H37ClN6O4 — CID 177021130

About [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate (PubChem CID 177021130) has the molecular formula C34H37ClN6O4 and a molecular weight of 629.16 g/mol. Its IUPAC name is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate
• PubChem CID: 177021130
• Molecular Formula: C34H37ClN6O4
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.26
• IUPAC Name: [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate
• SMILES: CCN1C[C@@H](C)N(C(=O)Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ncccc5C)cc4Cl)c3cc2OC)CC1(C)C
• InChI: InChI=1S/C34H37ClN6O4/c1-7-40-18-22(3)41(20-34(40,4)5)33(42)45-31-15-28-25(14-30(31)43-6)32(23(16-36)17-38-28)39-27-11-10-24(13-26(27)35)44-19-29-21(2)9-8-12-37-29/h8-15,17,22H,7,18-20H2,1-6H3,(H,38,39)/t22-/m1/s1
• InChIKey: QMRNZKPKFDTQMP-JOCHJYFZSA-N
• XLogP: 7.10
• TPSA: 112.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	7.10
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] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate?

The IUPAC name of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate (CID 177021130) is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate?

The canonical SMILES for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate is CCN1C[C@@H](C)N(C(=O)Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ncccc5C)cc4Cl)c3cc2OC)CC1(C)C.

What is the InChIKey of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate?

The InChIKey is QMRNZKPKFDTQMP-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H37ClN6O4/c1-7-40-18-22(3)41(20-34(40,4)5)33(42)45-31-15-28-25(14-30(31)43-6)32(23(16-36)17-38-28)39-27-11-10-24(13-26(27)35)44-19-29-21(2)9-8-12-37-29/h8-15,17,22H,7,18-20H2,1-6H3,(H,38,39)/t22-/m1/s1.

What are the key properties of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate?

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate has a molecular weight of 629.16 g/mol, XLogP of 7.10, 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] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177021130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).