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

C18H24N6O — CID 166702363

IUPACN-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCN(N)/C(=C\N)c1ccc2cnc(NC(=O)C3CCNCC3)cc2c1
InChIInChI=1S/C18H24N6O/c1-24(20)16(10-19)13-2-3-14-11-22-17(9-15(14)8-13)23-18(25)12-4-6-21-7-5-12/h2-3,8-12,21H,4-7,19-20H2,1H3,(H,22,23,25)/b16-10-
InChIKeyIQTHJKWNAXLQPD-YBEGLDIGSA-N
MW340.43 g/mol
LogP1.24
Rot. Bonds4

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

N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 166702363) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
PubChem CID166702363
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC NameN-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCN(N)/C(=C\N)c1ccc2cnc(NC(=O)C3CCNCC3)cc2c1
InChIInChI=1S/C18H24N6O/c1-24(20)16(10-19)13-2-3-14-11-22-17(9-15(14)8-13)23-18(25)12-4-6-21-7-5-12/h2-3,8-12,21H,4-7,19-20H2,1H3,(H,22,23,25)/b16-10-
InChIKeyIQTHJKWNAXLQPD-YBEGLDIGSA-N
XLogP1.24
TPSA109.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.24
H-Bond Donors ≤ 54
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)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide (CID 166702363) is N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide is CN(N)/C(=C\N)c1ccc2cnc(NC(=O)C3CCNCC3)cc2c1.
What is the InChIKey of N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide?
The InChIKey is IQTHJKWNAXLQPD-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H24N6O/c1-24(20)16(10-19)13-2-3-14-11-22-17(9-15(14)8-13)23-18(25)12-4-6-21-7-5-12/h2-3,8-12,21H,4-7,19-20H2,1H3,(H,22,23,25)/b16-10-.
What are the key properties of N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide?
N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 166702363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).