N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride

C64H58Cl6N10O7S — CID 159994952

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride
SMILESCOC(=O)c1cc(CCl)nc(Cc2ccc3ncc(Cl)cc3c2)c1.COC(=O)c1cc(CO)nc(Cc2ccc3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(CC#N)nc(Cc2ccc3ncc(Cl)cc3c2)c1.O=S(Cl)Cl.[2H]CC
InChIInChI=1S/C26H23ClN6O.C18H14Cl2N2O2.C18H15ClN2O3.C2H6.Cl2OS/c1-15-7-25(29)32-16(2)23(15)14-31-26(34)19-11-21(5-6-28)33-22(12-19)9-17-3-4-24-18(8-17)10-20(27)13-30-24;1-24-18(23)13-7-15(22-16(8-13)9-19)5-11-2-3-17-12(4-11)6-14(20)10-21-17;1-24-18(23)13-7-15(21-16(8-13)10-22)5-11-2-3-17-12(4-11)6-14(19)9-20-17;1-2;1-4(2)3/h3-4,7-8,10-13H,5,9,14H2,1-2H3,(H2,29,32)(H,31,34);2-4,6-8,10H,5,9H2,1H3;2-4,6-9,22H,5,10H2,1H3;1-2H3;/i;;;1D;
InChIKeyOHKQJLLLCKWOGF-JLMMQWLNSA-N
MW1325.02 g/mol
LogP14.09
Rot. Bonds14

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride (PubChem CID 159994952) has the molecular formula C64H58Cl6N10O7S and a molecular weight of 1325.02 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride
PubChem CID159994952
Molecular FormulaC64H58Cl6N10O7S
Molecular Weight1325.02 g/mol
Exact Mass1321.24
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride
SMILESCOC(=O)c1cc(CCl)nc(Cc2ccc3ncc(Cl)cc3c2)c1.COC(=O)c1cc(CO)nc(Cc2ccc3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(CC#N)nc(Cc2ccc3ncc(Cl)cc3c2)c1.O=S(Cl)Cl.[2H]CC
InChIInChI=1S/C26H23ClN6O.C18H14Cl2N2O2.C18H15ClN2O3.C2H6.Cl2OS/c1-15-7-25(29)32-16(2)23(15)14-31-26(34)19-11-21(5-6-28)33-22(12-19)9-17-3-4-24-18(8-17)10-20(27)13-30-24;1-24-18(23)13-7-15(22-16(8-13)9-19)5-11-2-3-17-12(4-11)6-14(20)10-21-17;1-24-18(23)13-7-15(21-16(8-13)10-22)5-11-2-3-17-12(4-11)6-14(19)9-20-17;1-2;1-4(2)3/h3-4,7-8,10-13H,5,9,14H2,1-2H3,(H2,29,32)(H,31,34);2-4,6-8,10H,5,9H2,1H3;2-4,6-9,22H,5,10H2,1H3;1-2H3;/i;;;1D;
InChIKeyOHKQJLLLCKWOGF-JLMMQWLNSA-N
XLogP14.09
TPSA259.04 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.02
LogP ≤ 514.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride (CID 159994952) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride is COC(=O)c1cc(CCl)nc(Cc2ccc3ncc(Cl)cc3c2)c1.COC(=O)c1cc(CO)nc(Cc2ccc3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(CC#N)nc(Cc2ccc3ncc(Cl)cc3c2)c1.O=S(Cl)Cl.[2H]CC.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride?
The InChIKey is OHKQJLLLCKWOGF-JLMMQWLNSA-N. The full InChI is InChI=1S/C26H23ClN6O.C18H14Cl2N2O2.C18H15ClN2O3.C2H6.Cl2OS/c1-15-7-25(29)32-16(2)23(15)14-31-26(34)19-11-21(5-6-28)33-22(12-19)9-17-3-4-24-18(8-17)10-20(27)13-30-24;1-24-18(23)13-7-15(22-16(8-13)9-19)5-11-2-3-17-12(4-11)6-14(20)10-21-17;1-24-18(23)13-7-15(21-16(8-13)10-22)5-11-2-3-17-12(4-11)6-14(19)9-20-17;1-2;1-4(2)3/h3-4,7-8,10-13H,5,9,14H2,1-2H3,(H2,29,32)(H,31,34);2-4,6-8,10H,5,9H2,1H3;2-4,6-9,22H,5,10H2,1H3;1-2H3;/i;;;1D;.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride has a molecular weight of 1325.02 g/mol, XLogP of 14.09, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(cyanomethyl)pyridine-4-carboxamide;deuterioethane;methyl 2-(chloromethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylate;thionyl dichloride is sourced from PubChem (CID 159994952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).