N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide

C23H20ClN7O — CID 140929567

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide
SMILES[C-]#[N+]c1nc(C(=O)NCc2c(C)cc(N)nc2C)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C23H20ClN7O/c1-13-6-21(25)29-14(2)18(13)10-28-22(32)20-12-31(23(26-3)30-20)11-15-4-5-19-16(7-15)8-17(24)9-27-19/h4-9,12H,10-11H2,1-2H3,(H2,25,29)(H,28,32)
InChIKeyMJKYSKAKDDHNRE-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.21
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide (PubChem CID 140929567) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide
PubChem CID140929567
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide
SMILES[C-]#[N+]c1nc(C(=O)NCc2c(C)cc(N)nc2C)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C23H20ClN7O/c1-13-6-21(25)29-14(2)18(13)10-28-22(32)20-12-31(23(26-3)30-20)11-15-4-5-19-16(7-15)8-17(24)9-27-19/h4-9,12H,10-11H2,1-2H3,(H2,25,29)(H,28,32)
InChIKeyMJKYSKAKDDHNRE-UHFFFAOYSA-N
XLogP4.21
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide with MolForge

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide
CID 134178616
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide
CID 140929552
4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
CID 138658473
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 134178248
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 134178441
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxamide;ethane
CID 145441055
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 134178435
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxylic acid
CID 161079698
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-6-[(3-chloroquinolin-6-yl)methyl]pyrazine-2-carboxamide;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyrimidine-4-carboxamide
CID 158074461
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide
CID 134178171
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid
CID 159164985
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-3aH-pyrrolo[3,2-c]pyridine-3-carboxamide
CID 146012335

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide (CID 140929567) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide is [C-]#[N+]c1nc(C(=O)NCc2c(C)cc(N)nc2C)cn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide?
The InChIKey is MJKYSKAKDDHNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-13-6-21(25)29-14(2)18(13)10-28-22(32)20-12-31(23(26-3)30-20)11-15-4-5-19-16(7-15)8-17(24)9-27-19/h4-9,12H,10-11H2,1-2H3,(H2,25,29)(H,28,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxamide is sourced from PubChem (CID 140929567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).