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

C21H30N6 — CID 166954824

IUPAC6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)C1CCN(CC)CC1
InChIInChI=1S/C21H30N6/c1-4-27-9-7-16(8-10-27)15(2)25-21-12-19-11-17(20(22)14-26(3)23)5-6-18(19)13-24-21/h5-6,11-14,16H,2,4,7-10,22-23H2,1,3H3,(H,24,25)/b20-14-
InChIKeyMBJIKCNTTOCXAV-ZHZULCJRSA-N
MW366.51 g/mol
LogP2.95
Rot. Bonds6

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

6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine (PubChem CID 166954824) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
PubChem CID166954824
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)C1CCN(CC)CC1
InChIInChI=1S/C21H30N6/c1-4-27-9-7-16(8-10-27)15(2)25-21-12-19-11-17(20(22)14-26(3)23)5-6-18(19)13-24-21/h5-6,11-14,16H,2,4,7-10,22-23H2,1,3H3,(H,24,25)/b20-14-
InChIKeyMBJIKCNTTOCXAV-ZHZULCJRSA-N
XLogP2.95
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.95
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 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine (CID 166954824) is 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)C1CCN(CC)CC1.
What is the InChIKey of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine?
The InChIKey is MBJIKCNTTOCXAV-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H30N6/c1-4-27-9-7-16(8-10-27)15(2)25-21-12-19-11-17(20(22)14-26(3)23)5-6-18(19)13-24-21/h5-6,11-14,16H,2,4,7-10,22-23H2,1,3H3,(H,24,25)/b20-14-.
What are the key properties of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine?
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine has a molecular weight of 366.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166954824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).