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

C22H32N6O — CID 166702389

IUPACN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CN1CCC(C(=O)Nc2cc3cc(/C(N)=C/N(C)N)ccc3cn2)CC1
InChIInChI=1S/C22H32N6O/c1-15(2)13-28-8-6-16(7-9-28)22(29)26-21-11-19-10-17(20(23)14-27(3)24)4-5-18(19)12-25-21/h4-5,10-12,14-16H,6-9,13,23-24H2,1-3H3,(H,25,26,29)/b20-14-
InChIKeyFXROPLRINJDFNE-ZHZULCJRSA-N
MW396.54 g/mol
LogP2.60
Rot. Bonds6

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

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 166702389) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID166702389
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CN1CCC(C(=O)Nc2cc3cc(/C(N)=C/N(C)N)ccc3cn2)CC1
InChIInChI=1S/C22H32N6O/c1-15(2)13-28-8-6-16(7-9-28)22(29)26-21-11-19-10-17(20(23)14-27(3)24)4-5-18(19)12-25-21/h4-5,10-12,14-16H,6-9,13,23-24H2,1-3H3,(H,25,26,29)/b20-14-
InChIKeyFXROPLRINJDFNE-ZHZULCJRSA-N
XLogP2.60
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.60
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-(2-methylpropyl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(1-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(3-methyloxetan-3-yl)methyl]piperidine-4-carboxamide
CID 166702478
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
CID 166702207
N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-propylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954348
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 166702399
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide
CID 166702107
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
CID 166702483
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166702135
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine
CID 145392625

Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide (CID 166702389) is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide is CC(C)CN1CCC(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-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is FXROPLRINJDFNE-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H32N6O/c1-15(2)13-28-8-6-16(7-9-28)22(29)26-21-11-19-10-17(20(23)14-27(3)24)4-5-18(19)12-25-21/h4-5,10-12,14-16H,6-9,13,23-24H2,1-3H3,(H,25,26,29)/b20-14-.
What are the key properties of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide?
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.60, 6 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-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 166702389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).