N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide

C25H26N4O2 — CID 176547328

IUPACN-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide
SMILESC=C=C/C(=C\N(C)C)c1ccc2cnc(NC(=O)c3ccnc(OC(C)C)c3)cc2c1
InChIInChI=1S/C25H26N4O2/c1-6-7-21(16-29(4)5)18-8-9-20-15-27-23(13-22(20)12-18)28-25(30)19-10-11-26-24(14-19)31-17(2)3/h7-17H,1H2,2-5H3,(H,27,28,30)/b21-16+
InChIKeyRBVLBTKZIONAPS-LTGZKZEYSA-N
MW414.51 g/mol
LogP4.91
Rot. Bonds7

About N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide

N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide (PubChem CID 176547328) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide
PubChem CID176547328
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide
SMILESC=C=C/C(=C\N(C)C)c1ccc2cnc(NC(=O)c3ccnc(OC(C)C)c3)cc2c1
InChIInChI=1S/C25H26N4O2/c1-6-7-21(16-29(4)5)18-8-9-20-15-27-23(13-22(20)12-18)28-25(30)19-10-11-26-24(14-19)31-17(2)3/h7-17H,1H2,2-5H3,(H,27,28,30)/b21-16+
InChIKeyRBVLBTKZIONAPS-LTGZKZEYSA-N
XLogP4.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
CID 176547335
N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide
CID 176547331
N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]-2-propan-2-yloxypyridine-4-carboxamide
CID 138591594
N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide
CID 145392347
N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
CID 134399511
2-(2-methylpropoxy)-6-propan-2-yloxy-N-(5-prop-1-en-2-yl-2-pyridinyl)pyridine-4-carboxamide
CID 143828066
2-piperidin-4-yloxy-N-[6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 134444263
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide
CID 166787144
2-[2-(dimethylamino)ethoxy]-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]pyridine-4-carboxamide
CID 138591319
6-bromo-N-(4-bromo-2-pyridinyl)naphthalene-2-carboxamide
CID 102820628
N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
CID 145392051
methyl 6-[[2-[(1R)-1-phenylethoxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylate
CID 67765270

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide?
The IUPAC name of N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide (CID 176547328) is N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide.
What is the SMILES notation for N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide?
The canonical SMILES for N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide is C=C=C/C(=C\N(C)C)c1ccc2cnc(NC(=O)c3ccnc(OC(C)C)c3)cc2c1.
What is the InChIKey of N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide?
The InChIKey is RBVLBTKZIONAPS-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-6-7-21(16-29(4)5)18-8-9-20-15-27-23(13-22(20)12-18)28-25(30)19-10-11-26-24(14-19)31-17(2)3/h7-17H,1H2,2-5H3,(H,27,28,30)/b21-16+.
What are the key properties of N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide?
N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide is sourced from PubChem (CID 176547328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).