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

C22H27N7O2 — CID 166702207

IUPACN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
SMILESCN(N)/C=C(\N)c1ccc2cnc(NC(=O)C3CCN(Cc4ncco4)CC3)cc2c1
InChIInChI=1S/C22H27N7O2/c1-28(24)13-19(23)16-2-3-17-12-26-20(11-18(17)10-16)27-22(30)15-4-7-29(8-5-15)14-21-25-6-9-31-21/h2-3,6,9-13,15H,4-5,7-8,14,23-24H2,1H3,(H,26,27,30)/b19-13-
InChIKeyZUWDPCZWMGLKAW-UYRXBGFRSA-N
MW421.51 g/mol
LogP2.14
Rot. Bonds6

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

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 166702207) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
PubChem CID166702207
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
SMILESCN(N)/C=C(\N)c1ccc2cnc(NC(=O)C3CCN(Cc4ncco4)CC3)cc2c1
InChIInChI=1S/C22H27N7O2/c1-28(24)13-19(23)16-2-3-17-12-26-20(11-18(17)10-16)27-22(30)15-4-7-29(8-5-15)14-21-25-6-9-31-21/h2-3,6,9-13,15H,4-5,7-8,14,23-24H2,1H3,(H,26,27,30)/b19-13-
InChIKeyZUWDPCZWMGLKAW-UYRXBGFRSA-N
XLogP2.14
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
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-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
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
1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702458
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-(4-methylmorpholin-2-yl)acetamide
CID 166702158

Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide (CID 166702207) is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide is CN(N)/C=C(\N)c1ccc2cnc(NC(=O)C3CCN(Cc4ncco4)CC3)cc2c1.
What is the InChIKey of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is ZUWDPCZWMGLKAW-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-28(24)13-19(23)16-2-3-17-12-26-20(11-18(17)10-16)27-22(30)15-4-7-29(8-5-15)14-21-25-6-9-31-21/h2-3,6,9-13,15H,4-5,7-8,14,23-24H2,1H3,(H,26,27,30)/b19-13-.
What are the key properties of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide?
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 166702207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).