2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine

C50H48Cl2N8O3 — CID 158357503

IUPAC2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine
SMILESCc1cc(C)c(CN)c(C)n1.Cc1cc(C)c(CNC(=O)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(C)n1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H23ClN4O.C16H11ClN2O2.C9H14N2/c1-15-8-16(2)30-17(3)23(15)14-29-25(31)19-6-7-27-22(12-19)10-18-4-5-24-20(9-18)11-21(26)13-28-24;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-6-4-7(2)11-8(3)9(6)5-10/h4-9,11-13H,10,14H2,1-3H3,(H,29,31);1-5,7-9H,6H2,(H,20,21);4H,5,10H2,1-3H3
InChIKeyGTBFJWKPEOVVMC-UHFFFAOYSA-N
MW879.89 g/mol
LogP10.16
Rot. Bonds9

About 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine

2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine (PubChem CID 158357503) has the molecular formula C50H48Cl2N8O3 and a molecular weight of 879.89 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine
PubChem CID158357503
Molecular FormulaC50H48Cl2N8O3
Molecular Weight879.89 g/mol
Exact Mass878.32
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine
SMILESCc1cc(C)c(CN)c(C)n1.Cc1cc(C)c(CNC(=O)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(C)n1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H23ClN4O.C16H11ClN2O2.C9H14N2/c1-15-8-16(2)30-17(3)23(15)14-29-25(31)19-6-7-27-22(12-19)10-18-4-5-24-20(9-18)11-21(26)13-28-24;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-6-4-7(2)11-8(3)9(6)5-10/h4-9,11-13H,10,14H2,1-3H3,(H,29,31);1-5,7-9H,6H2,(H,20,21);4H,5,10H2,1-3H3
InChIKeyGTBFJWKPEOVVMC-UHFFFAOYSA-N
XLogP10.16
TPSA169.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.89
LogP ≤ 510.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine with MolForge

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Related Compounds

2-[4-(2-Chloro-3-pyridinyl)phenyl]-3,6-dimethylquinoline-4-carboxylic acid
CID 145968746
US10023557, Example 314
CID 124182080
US10023557, Example 222
CID 124182922
US10023557, Example 221
CID 124183146
US10023557, Example 315
CID 124183344
US10023557, Example 93
CID 118665155
US10023557, Example 94
CID 118665190
US10023557, Example 97
CID 118665282
US10023557, Example 96
CID 118665320
US10023557, Example 212
CID 124181946
US10308637, Example 209
CID 124181955
US10023557, Example 171
CID 124182517

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine (CID 158357503) is 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine is Cc1cc(C)c(CN)c(C)n1.Cc1cc(C)c(CNC(=O)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(C)n1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine?
The InChIKey is GTBFJWKPEOVVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O.C16H11ClN2O2.C9H14N2/c1-15-8-16(2)30-17(3)23(15)14-29-25(31)19-6-7-27-22(12-19)10-18-4-5-24-20(9-18)11-21(26)13-28-24;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-6-4-7(2)11-8(3)9(6)5-10/h4-9,11-13H,10,14H2,1-3H3,(H,29,31);1-5,7-9H,6H2,(H,20,21);4H,5,10H2,1-3H3.
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine?
2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine has a molecular weight of 879.89 g/mol, XLogP of 10.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide;(2,4,6-trimethyl-3-pyridinyl)methanamine is sourced from PubChem (CID 158357503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).