5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid

C38H36N12O3 — CID 159369553

IUPAC5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)NCCN(C)C)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)O)c2c1
InChIInChI=1S/C21H23N7O.C17H13N5O2/c1-12-16(11-22)18(19(23-3)13(2)25-12)14-6-7-17-15(10-14)20(27-26-17)21(29)24-8-9-28(4)5;1-8-12(7-18)14(15(19-3)9(2)20-8)10-4-5-13-11(6-10)16(17(23)24)22-21-13/h6-7,10,18,25H,8-9H2,1-2,4-5H3,(H,24,29)(H,26,27);4-6,14,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyLJOMEXHGRDSSEO-UHFFFAOYSA-N
MW708.79 g/mol
LogP5.39
Rot. Bonds7

About 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid

5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid (PubChem CID 159369553) has the molecular formula C38H36N12O3 and a molecular weight of 708.79 g/mol. Its IUPAC name is 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid
PubChem CID159369553
Molecular FormulaC38H36N12O3
Molecular Weight708.79 g/mol
Exact Mass708.30
IUPAC Name5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)NCCN(C)C)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)O)c2c1
InChIInChI=1S/C21H23N7O.C17H13N5O2/c1-12-16(11-22)18(19(23-3)13(2)25-12)14-6-7-17-15(10-14)20(27-26-17)21(29)24-8-9-28(4)5;1-8-12(7-18)14(15(19-3)9(2)20-8)10-4-5-13-11(6-10)16(17(23)24)22-21-13/h6-7,10,18,25H,8-9H2,1-2,4-5H3,(H,24,29)(H,26,27);4-6,14,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyLJOMEXHGRDSSEO-UHFFFAOYSA-N
XLogP5.39
TPSA207.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid (CID 159369553) is 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid is [C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)NCCN(C)C)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)O)c2c1.
What is the InChIKey of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid?
The InChIKey is LJOMEXHGRDSSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O.C17H13N5O2/c1-12-16(11-22)18(19(23-3)13(2)25-12)14-6-7-17-15(10-14)20(27-26-17)21(29)24-8-9-28(4)5;1-8-12(7-18)14(15(19-3)9(2)20-8)10-4-5-13-11(6-10)16(17(23)24)22-21-13/h6-7,10,18,25H,8-9H2,1-2,4-5H3,(H,24,29)(H,26,27);4-6,14,20H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid?
5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid has a molecular weight of 708.79 g/mol, XLogP of 5.39, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide;5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 159369553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).