(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide

C23H24ClN5O — CID 171090500

IUPAC(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cccc(Cl)c1)=C/N
InChIInChI=1S/C23H24ClN5O/c1-14-8-20-19(6-7-28-22(20)26)15(2)21(14)13-29-23(30)17(10-25)12-27-11-16-4-3-5-18(24)9-16/h3-10,12H,11,13,25H2,1-2H3,(H2,26,28)(H,29,30)/b17-10+,27-12+
InChIKeyGIUYAGAMCRYFNV-LEJVPHTCSA-N
MW421.93 g/mol
LogP3.82
Rot. Bonds6

About (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide

(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide (PubChem CID 171090500) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide
PubChem CID171090500
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cccc(Cl)c1)=C/N
InChIInChI=1S/C23H24ClN5O/c1-14-8-20-19(6-7-28-22(20)26)15(2)21(14)13-29-23(30)17(10-25)12-27-11-16-4-3-5-18(24)9-16/h3-10,12H,11,13,25H2,1-2H3,(H2,26,28)(H,29,30)/b17-10+,27-12+
InChIKeyGIUYAGAMCRYFNV-LEJVPHTCSA-N
XLogP3.82
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide (CID 171090500) is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cccc(Cl)c1)=C/N.
What is the InChIKey of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide?
The InChIKey is GIUYAGAMCRYFNV-LEJVPHTCSA-N. The full InChI is InChI=1S/C23H24ClN5O/c1-14-8-20-19(6-7-28-22(20)26)15(2)21(14)13-29-23(30)17(10-25)12-27-11-16-4-3-5-18(24)9-16/h3-10,12H,11,13,25H2,1-2H3,(H2,26,28)(H,29,30)/b17-10+,27-12+.
What are the key properties of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide?
(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide has a molecular weight of 421.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-chlorophenyl)methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 171090500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).