N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide

C20H27FN6O — CID 166702107

IUPACN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide
SMILESCCN1CCC(F)(C(=O)Nc2cc3cc(/C(N)=C/N(C)N)ccc3cn2)CC1
InChIInChI=1S/C20H27FN6O/c1-3-27-8-6-20(21,7-9-27)19(28)25-18-11-16-10-14(17(22)13-26(2)23)4-5-15(16)12-24-18/h4-5,10-13H,3,6-9,22-23H2,1-2H3,(H,24,25,28)/b17-13-
InChIKeyHNGTWCJUNATZMN-LGMDPLHJSA-N
MW386.48 g/mol
LogP2.06
Rot. Bonds5

About N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide (PubChem CID 166702107) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide
PubChem CID166702107
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide
SMILESCCN1CCC(F)(C(=O)Nc2cc3cc(/C(N)=C/N(C)N)ccc3cn2)CC1
InChIInChI=1S/C20H27FN6O/c1-3-27-8-6-20(21,7-9-27)19(28)25-18-11-16-10-14(17(22)13-26(2)23)4-5-15(16)12-24-18/h4-5,10-13H,3,6-9,22-23H2,1-2H3,(H,24,25,28)/b17-13-
InChIKeyHNGTWCJUNATZMN-LGMDPLHJSA-N
XLogP2.06
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.06
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'}

Analyze N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide?
The IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide (CID 166702107) is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide.
What is the SMILES notation for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide?
The canonical SMILES for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide is CCN1CCC(F)(C(=O)Nc2cc3cc(/C(N)=C/N(C)N)ccc3cn2)CC1.
What is the InChIKey of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide?
The InChIKey is HNGTWCJUNATZMN-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H27FN6O/c1-3-27-8-6-20(21,7-9-27)19(28)25-18-11-16-10-14(17(22)13-26(2)23)4-5-15(16)12-24-18/h4-5,10-13H,3,6-9,22-23H2,1-2H3,(H,24,25,28)/b17-13-.
What are the key properties of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide?
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.06, 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]-1-ethyl-4-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 166702107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).