2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide

C25H26N4O2 — CID 46183271

IUPAC2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide
SMILESNC1(c2ccc(C3CCOCC3)cc2)CC1C(=O)N/N=C/c1cccc2cnccc12
InChIInChI=1S/C25H26N4O2/c26-25(21-6-4-17(5-7-21)18-9-12-31-13-10-18)14-23(25)24(30)29-28-16-20-3-1-2-19-15-27-11-8-22(19)20/h1-8,11,15-16,18,23H,9-10,12-14,26H2,(H,29,30)/b28-16+
InChIKeyAMBHCZRMFPKSGX-LQKURTRISA-N
MW414.51 g/mol
LogP3.45
Rot. Bonds5

About 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide

2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 46183271) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID46183271
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide
SMILESNC1(c2ccc(C3CCOCC3)cc2)CC1C(=O)N/N=C/c1cccc2cnccc12
InChIInChI=1S/C25H26N4O2/c26-25(21-6-4-17(5-7-21)18-9-12-31-13-10-18)14-23(25)24(30)29-28-16-20-3-1-2-19-15-27-11-8-22(19)20/h1-8,11,15-16,18,23H,9-10,12-14,26H2,(H,29,30)/b28-16+
InChIKeyAMBHCZRMFPKSGX-LQKURTRISA-N
XLogP3.45
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide
CID 46183034
N-[(Z)-naphthalen-1-ylmethylideneamino]cyclopropanecarboxamide
CID 5420009
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
(3-aminooxolan-3-yl)-isoquinolin-5-ylmethanone
CID 116579730
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
3-amino-N-isoquinolin-5-yloxolane-3-carboxamide
CID 64892312
(3R)-N-(pyridin-3-ylmethylideneamino)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 869809
[isoquinolin-5-yl(oxolan-3-yl)methyl]hydrazine
CID 105229453
2-phenyl-N-(quinolin-8-ylmethylideneamino)cyclopropane-1-carboxamide
CID 3594985
N-isoquinolin-5-yl-2-morpholin-4-ylacetamide
CID 110483410
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]spiro[2.3]hexane-2-carboxamide
CID 137253718

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide (CID 46183271) is 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide is NC1(c2ccc(C3CCOCC3)cc2)CC1C(=O)N/N=C/c1cccc2cnccc12.
What is the InChIKey of 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is AMBHCZRMFPKSGX-LQKURTRISA-N. The full InChI is InChI=1S/C25H26N4O2/c26-25(21-6-4-17(5-7-21)18-9-12-31-13-10-18)14-23(25)24(30)29-28-16-20-3-1-2-19-15-27-11-8-22(19)20/h1-8,11,15-16,18,23H,9-10,12-14,26H2,(H,29,30)/b28-16+.
What are the key properties of 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide?
2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-isoquinolin-5-ylmethylideneamino]-2-[4-(oxan-4-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 46183271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).