N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane

C39H39Cl2N11O4 — CID 157264217

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(CN)n1.NC(=O)c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C23H24ClN7O.C15H11ClN4O3.CH4/c1-13-5-21(26)29-14(2)18(13)10-28-23(32)20-12-31(22(8-25)30-20)11-15-3-4-19-16(6-15)7-17(24)9-27-19;16-10-4-9-3-8(1-2-11(9)18-5-10)6-20-7-12(15(22)23)19-14(20)13(17)21;/h3-7,9,12H,8,10-11,25H2,1-2H3,(H2,26,29)(H,28,32);1-5,7H,6H2,(H2,17,21)(H,22,23);1H4
InChIKeyAXUSWECMIXFKQE-UHFFFAOYSA-N
MW796.72 g/mol
LogP5.68
Rot. Bonds10

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane (PubChem CID 157264217) has the molecular formula C39H39Cl2N11O4 and a molecular weight of 796.72 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane
PubChem CID157264217
Molecular FormulaC39H39Cl2N11O4
Molecular Weight796.72 g/mol
Exact Mass795.26
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(CN)n1.NC(=O)c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C23H24ClN7O.C15H11ClN4O3.CH4/c1-13-5-21(26)29-14(2)18(13)10-28-23(32)20-12-31(22(8-25)30-20)11-15-3-4-19-16(6-15)7-17(24)9-27-19;16-10-4-9-3-8(1-2-11(9)18-5-10)6-20-7-12(15(22)23)19-14(20)13(17)21;/h3-7,9,12H,8,10-11,25H2,1-2H3,(H2,26,29)(H,28,32);1-5,7H,6H2,(H2,17,21)(H,22,23);1H4
InChIKeyAXUSWECMIXFKQE-UHFFFAOYSA-N
XLogP5.68
TPSA235.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.72
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane with MolForge

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Related Compounds

US10301284, Example 28
CID 134177999
US10781200, Example 111
CID 134178129
US10301284, Example 113
CID 134178350
US10301284, Example 110
CID 134178434
US10301284, Example 5
CID 134178458
US10301284, Example 112
CID 134178616
US10301284, Example 3
CID 134178766
US10301284, Example 111
CID 138658478
US10301284, Example 105
CID 134177927
(2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 126531495
3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 126531499
3-Acetamido-2-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 135286461

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane (CID 157264217) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane is C.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(CN)n1.NC(=O)c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane?
The InChIKey is AXUSWECMIXFKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O.C15H11ClN4O3.CH4/c1-13-5-21(26)29-14(2)18(13)10-28-23(32)20-12-31(22(8-25)30-20)11-15-3-4-19-16(6-15)7-17(24)9-27-19;16-10-4-9-3-8(1-2-11(9)18-5-10)6-20-7-12(15(22)23)19-14(20)13(17)21;/h3-7,9,12H,8,10-11,25H2,1-2H3,(H2,26,29)(H,28,32);1-5,7H,6H2,(H2,17,21)(H,22,23);1H4.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane has a molecular weight of 796.72 g/mol, XLogP of 5.68, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide;2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane is sourced from PubChem (CID 157264217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).