methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate

C38H31Cl2N5O6 — CID 159488290

About methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate

methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate (PubChem CID 159488290) has the molecular formula C38H31Cl2N5O6 and a molecular weight of 724.60 g/mol. Its IUPAC name is methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate
• PubChem CID: 159488290
• Molecular Formula: C38H31Cl2N5O6
• Molecular Weight: 724.60 g/mol
• Exact Mass: 723.17
• IUPAC Name: methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate
• SMILES: C.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1.COC(=O)c1ccnc(Cc2cc(C(=O)OC)c3ncc(Cl)cc3c2)c1
• InChI: InChI=1S/C19H15ClN2O4.C18H12ClN3O2.CH4/c1-25-18(23)12-3-4-21-15(9-12)6-11-5-13-8-14(20)10-22-17(13)16(7-11)19(24)26-2;1-24-18(23)12-2-3-21-16(8-12)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20;/h3-5,7-10H,6H2,1-2H3;2-5,7-8,10H,6H2,1H3;1H4
• InChIKey: LXVXWUIHYOBXCQ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 154.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.60
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate?

The IUPAC name of methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate (CID 159488290) is methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate.

What is the SMILES notation for methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate?

The canonical SMILES for methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate is C.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1.COC(=O)c1ccnc(Cc2cc(C(=O)OC)c3ncc(Cl)cc3c2)c1.

What is the InChIKey of methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate?

The InChIKey is LXVXWUIHYOBXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4.C18H12ClN3O2.CH4/c1-25-18(23)12-3-4-21-15(9-12)6-11-5-13-8-14(20)10-22-17(13)16(7-11)19(24)26-2;1-24-18(23)12-2-3-21-16(8-12)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20;/h3-5,7-10H,6H2,1-2H3;2-5,7-8,10H,6H2,1H3;1H4.

What are the key properties of methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate?

methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate has a molecular weight of 724.60 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate is sourced from PubChem (CID 159488290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).