2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane

C40H34Cl2N6O5 — CID 157085436

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc(Cc2ccc3ncc(Cl)cc3c2)ncc1C#N.N#Cc1cnc(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C18H12ClN3O2.C17H10ClN3O2.C4H8O.CH4/c1-24-18(23)16-7-15(21-9-13(16)8-20)5-11-2-3-17-12(4-11)6-14(19)10-22-17;18-13-5-11-3-10(1-2-16(11)21-9-13)4-14-6-15(17(22)23)12(7-19)8-20-14;1-2-4-5-3-1;/h2-4,6-7,9-10H,5H2,1H3;1-3,5-6,8-9H,4H2,(H,22,23);1-4H2;1H4
InChIKeyAEAMDUZJBISIIG-UHFFFAOYSA-N
MW749.66 g/mol
LogP8.41
Rot. Bonds6

About 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane

2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane (PubChem CID 157085436) has the molecular formula C40H34Cl2N6O5 and a molecular weight of 749.66 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane
PubChem CID157085436
Molecular FormulaC40H34Cl2N6O5
Molecular Weight749.66 g/mol
Exact Mass748.20
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc(Cc2ccc3ncc(Cl)cc3c2)ncc1C#N.N#Cc1cnc(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C18H12ClN3O2.C17H10ClN3O2.C4H8O.CH4/c1-24-18(23)16-7-15(21-9-13(16)8-20)5-11-2-3-17-12(4-11)6-14(19)10-22-17;18-13-5-11-3-10(1-2-16(11)21-9-13)4-14-6-15(17(22)23)12(7-19)8-20-14;1-2-4-5-3-1;/h2-4,6-7,9-10H,5H2,1H3;1-3,5-6,8-9H,4H2,(H,22,23);1-4H2;1H4
InChIKeyAEAMDUZJBISIIG-UHFFFAOYSA-N
XLogP8.41
TPSA171.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.66
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane with MolForge

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Related Compounds

2-[4-(2-Chloro-3-pyridinyl)phenyl]-3,6-dimethylquinoline-4-carboxylic acid
CID 145968746
Methyl 2-((3-chloro-8-fluoroquinolin-6-yl)methyl)isonicotinate
CID 118665111
Methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118668880
Ethyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 156300714
(5-Fluoroquinolin-8-yl)methyl 2-chloroquinoline-4-carboxylate
CID 56007115
Ethyl 4-(3-chloro-4-pyridinyl)-2,3-dimethylquinoline-6-carboxylate
CID 67961227
7-Chloroquinoline-4-carboxylic acid;6-methylquinoline-4-carboxylic acid
CID 69556532
(7-Chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate
CID 87888584
[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
CID 90304747
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
CID 90304748
[(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
CID 117694089
2-((3-Chloroquinolin-6-yl)methyl)-6-methylisonicotinic acid
CID 118665106

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane (CID 157085436) is 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane is C.C1CCOC1.COC(=O)c1cc(Cc2ccc3ncc(Cl)cc3c2)ncc1C#N.N#Cc1cnc(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane?
The InChIKey is AEAMDUZJBISIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2.C17H10ClN3O2.C4H8O.CH4/c1-24-18(23)16-7-15(21-9-13(16)8-20)5-11-2-3-17-12(4-11)6-14(19)10-22-17;18-13-5-11-3-10(1-2-16(11)21-9-13)4-14-6-15(17(22)23)12(7-19)8-20-14;1-2-4-5-3-1;/h2-4,6-7,9-10H,5H2,1H3;1-3,5-6,8-9H,4H2,(H,22,23);1-4H2;1H4.
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane?
2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane has a molecular weight of 749.66 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyridine-4-carboxylate;oxolane is sourced from PubChem (CID 157085436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).