N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide

C19H26N6O — CID 166702483

IUPACN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
SMILESC[C@@H]1CCCN1CC(=O)Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1
InChIInChI=1S/C19H26N6O/c1-13-4-3-7-25(13)12-19(26)23-18-9-16-8-14(17(20)11-24(2)21)5-6-15(16)10-22-18/h5-6,8-11,13H,3-4,7,12,20-21H2,1-2H3,(H,22,23,26)/b17-11-/t13-/m1/s1
InChIKeyCFDWTNQPZGPKSD-GPLLRDDGSA-N
MW354.46 g/mol
LogP1.72
Rot. Bonds5

About N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide (PubChem CID 166702483) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
PubChem CID166702483
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
SMILESC[C@@H]1CCCN1CC(=O)Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1
InChIInChI=1S/C19H26N6O/c1-13-4-3-7-25(13)12-19(26)23-18-9-16-8-14(17(20)11-24(2)21)5-6-15(16)10-22-18/h5-6,8-11,13H,3-4,7,12,20-21H2,1-2H3,(H,22,23,26)/b17-11-/t13-/m1/s1
InChIKeyCFDWTNQPZGPKSD-GPLLRDDGSA-N
XLogP1.72
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide (CID 166702483) is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide is C[C@@H]1CCCN1CC(=O)Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1.
What is the InChIKey of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide?
The InChIKey is CFDWTNQPZGPKSD-GPLLRDDGSA-N. The full InChI is InChI=1S/C19H26N6O/c1-13-4-3-7-25(13)12-19(26)23-18-9-16-8-14(17(20)11-24(2)21)5-6-15(16)10-22-18/h5-6,8-11,13H,3-4,7,12,20-21H2,1-2H3,(H,22,23,26)/b17-11-/t13-/m1/s1.
What are the key properties of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide?
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide has a molecular weight of 354.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 166702483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).