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

C26H26N6O2 — CID 171090129

IUPAC(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1ccc2ncc(O)cc2c1)=C/N
InChIInChI=1S/C26H26N6O2/c1-15-7-22-21(5-6-30-25(22)28)16(2)23(15)14-32-26(34)19(10-27)12-29-11-17-3-4-24-18(8-17)9-20(33)13-31-24/h3-10,12-13,33H,11,14,27H2,1-2H3,(H2,28,30)(H,32,34)/b19-10+,29-12+
InChIKeyUMHKIMLVCCGRLS-LHZFHFBSSA-N
MW454.53 g/mol
LogP3.42
Rot. Bonds6

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

(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide (PubChem CID 171090129) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide
PubChem CID171090129
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1ccc2ncc(O)cc2c1)=C/N
InChIInChI=1S/C26H26N6O2/c1-15-7-22-21(5-6-30-25(22)28)16(2)23(15)14-32-26(34)19(10-27)12-29-11-17-3-4-24-18(8-17)9-20(33)13-31-24/h3-10,12-13,33H,11,14,27H2,1-2H3,(H2,28,30)(H,32,34)/b19-10+,29-12+
InChIKeyUMHKIMLVCCGRLS-LHZFHFBSSA-N
XLogP3.42
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide (CID 171090129) is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1ccc2ncc(O)cc2c1)=C/N.
What is the InChIKey of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide?
The InChIKey is UMHKIMLVCCGRLS-LHZFHFBSSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-15-7-22-21(5-6-30-25(22)28)16(2)23(15)14-32-26(34)19(10-27)12-29-11-17-3-4-24-18(8-17)9-20(33)13-31-24/h3-10,12-13,33H,11,14,27H2,1-2H3,(H2,28,30)(H,32,34)/b19-10+,29-12+.
What are the key properties of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide?
(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(3-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide has a molecular weight of 454.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxyquinolin-6-yl)methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 171090129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).