(1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine

C22H30N4O — CID 144574654

IUPAC(1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine
SMILESCC1(C)CC(O/C(N)=C/C=C(\N)c2ccc3ccncc3c2)CC(C)(C)N1
InChIInChI=1S/C22H30N4O/c1-21(2)12-18(13-22(3,4)26-21)27-20(24)8-7-19(23)16-6-5-15-9-10-25-14-17(15)11-16/h5-11,14,18,26H,12-13,23-24H2,1-4H3/b19-7-,20-8+
InChIKeyUHYMYPIELJUJLF-NORIJPHCSA-N
MW366.51 g/mol
LogP3.66
Rot. Bonds4

About (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine

(1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine (PubChem CID 144574654) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine
PubChem CID144574654
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine
SMILESCC1(C)CC(O/C(N)=C/C=C(\N)c2ccc3ccncc3c2)CC(C)(C)N1
InChIInChI=1S/C22H30N4O/c1-21(2)12-18(13-22(3,4)26-21)27-20(24)8-7-19(23)16-6-5-15-9-10-25-14-17(15)11-16/h5-11,14,18,26H,12-13,23-24H2,1-4H3/b19-7-,20-8+
InChIKeyUHYMYPIELJUJLF-NORIJPHCSA-N
XLogP3.66
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine (CID 144574654) is (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine is CC1(C)CC(O/C(N)=C/C=C(\N)c2ccc3ccncc3c2)CC(C)(C)N1.
What is the InChIKey of (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine?
The InChIKey is UHYMYPIELJUJLF-NORIJPHCSA-N. The full InChI is InChI=1S/C22H30N4O/c1-21(2)12-18(13-22(3,4)26-21)27-20(24)8-7-19(23)16-6-5-15-9-10-25-14-17(15)11-16/h5-11,14,18,26H,12-13,23-24H2,1-4H3/b19-7-,20-8+.
What are the key properties of (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine?
(1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine has a molecular weight of 366.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-isoquinolin-7-yl-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxybuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 144574654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).