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

C33H34ClN5O5 — CID 177021099

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

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate (PubChem CID 177021099) has the molecular formula C33H34ClN5O5 and a molecular weight of 616.12 g/mol. Its IUPAC name is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate
• PubChem CID: 177021099
• Molecular Formula: C33H34ClN5O5
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.22
• IUPAC Name: [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate
• SMILES: CCC1CN(C(=O)Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ncccc5C)cc4Cl)c3cc2OC)CC(C)C1O
• InChI: InChI=1S/C33H34ClN5O5/c1-5-21-17-39(16-20(3)32(21)40)33(41)44-30-13-27-24(12-29(30)42-4)31(22(14-35)15-37-27)38-26-9-8-23(11-25(26)34)43-18-28-19(2)7-6-10-36-28/h6-13,15,20-21,32,40H,5,16-18H2,1-4H3,(H,37,38)
• InChIKey: FIJWBDSGIQRFBU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 129.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
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] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate?

The IUPAC name of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate (CID 177021099) is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate.

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

The canonical SMILES for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate is CCC1CN(C(=O)Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ncccc5C)cc4Cl)c3cc2OC)CC(C)C1O.

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

The InChIKey is FIJWBDSGIQRFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O5/c1-5-21-17-39(16-20(3)32(21)40)33(41)44-30-13-27-24(12-29(30)42-4)31(22(14-35)15-37-27)38-26-9-8-23(11-25(26)34)43-18-28-19(2)7-6-10-36-28/h6-13,15,20-21,32,40H,5,16-18H2,1-4H3,(H,37,38).

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

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate has a molecular weight of 616.12 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 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] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 177021099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).