3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine

C30H35N7 — CID 143359519

IUPAC3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine
SMILESC=C/C=C(\C)CN1CCCC1.[H]/N=C(\c1nc(C)c(C)[nH]1)c1cc(-c2cncc3ccccc23)cnc1N
InChIInChI=1S/C20H18N6.C10H17N/c1-11-12(2)26-20(25-11)18(21)16-7-14(9-24-19(16)22)17-10-23-8-13-5-3-4-6-15(13)17;1-3-6-10(2)9-11-7-4-5-8-11/h3-10,21H,1-2H3,(H2,22,24)(H,25,26);3,6H,1,4-5,7-9H2,2H3/b21-18-;10-6+
InChIKeyGBLDUJCLQKMDPQ-JKCXEYGKSA-N
MW493.66 g/mol
LogP5.85
Rot. Bonds6

About 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine

3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine (PubChem CID 143359519) has the molecular formula C30H35N7 and a molecular weight of 493.66 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine
PubChem CID143359519
Molecular FormulaC30H35N7
Molecular Weight493.66 g/mol
Exact Mass493.30
IUPAC Name3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine
SMILESC=C/C=C(\C)CN1CCCC1.[H]/N=C(\c1nc(C)c(C)[nH]1)c1cc(-c2cncc3ccccc23)cnc1N
InChIInChI=1S/C20H18N6.C10H17N/c1-11-12(2)26-20(25-11)18(21)16-7-14(9-24-19(16)22)17-10-23-8-13-5-3-4-6-15(13)17;1-3-6-10(2)9-11-7-4-5-8-11/h3-10,21H,1-2H3,(H2,22,24)(H,25,26);3,6H,1,4-5,7-9H2,2H3/b21-18-;10-6+
InChIKeyGBLDUJCLQKMDPQ-JKCXEYGKSA-N
XLogP5.85
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine?
The IUPAC name of 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine (CID 143359519) is 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine.
What is the SMILES notation for 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine?
The canonical SMILES for 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine is C=C/C=C(\C)CN1CCCC1.[H]/N=C(\c1nc(C)c(C)[nH]1)c1cc(-c2cncc3ccccc23)cnc1N.
What is the InChIKey of 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine?
The InChIKey is GBLDUJCLQKMDPQ-JKCXEYGKSA-N. The full InChI is InChI=1S/C20H18N6.C10H17N/c1-11-12(2)26-20(25-11)18(21)16-7-14(9-24-19(16)22)17-10-23-8-13-5-3-4-6-15(13)17;1-3-6-10(2)9-11-7-4-5-8-11/h3-10,21H,1-2H3,(H2,22,24)(H,25,26);3,6H,1,4-5,7-9H2,2H3/b21-18-;10-6+.
What are the key properties of 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine?
3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine has a molecular weight of 493.66 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine is sourced from PubChem (CID 143359519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).