(E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide

C25H33N5O2 — CID 155797554

IUPAC(E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide
SMILESC/C(=C\C(=O)N(C)C)c1ccc(-c2ccc(NCC3CC4CCCC(C3)N4)nn2)c(O)c1
InChIInChI=1S/C25H33N5O2/c1-16(11-25(32)30(2)3)18-7-8-21(23(31)14-18)22-9-10-24(29-28-22)26-15-17-12-19-5-4-6-20(13-17)27-19/h7-11,14,17,19-20,27,31H,4-6,12-13,15H2,1-3H3,(H,26,29)/b16-11+
InChIKeyICDBXCRJNFJXQG-LFIBNONCSA-N
MW435.57 g/mol
LogP3.67
Rot. Bonds6

About (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide

(E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide (PubChem CID 155797554) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide
PubChem CID155797554
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name(E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide
SMILESC/C(=C\C(=O)N(C)C)c1ccc(-c2ccc(NCC3CC4CCCC(C3)N4)nn2)c(O)c1
InChIInChI=1S/C25H33N5O2/c1-16(11-25(32)30(2)3)18-7-8-21(23(31)14-18)22-9-10-24(29-28-22)26-15-17-12-19-5-4-6-20(13-17)27-19/h7-11,14,17,19-20,27,31H,4-6,12-13,15H2,1-3H3,(H,26,29)/b16-11+
InChIKeyICDBXCRJNFJXQG-LFIBNONCSA-N
XLogP3.67
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide (CID 155797554) is (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide is C/C(=C\C(=O)N(C)C)c1ccc(-c2ccc(NCC3CC4CCCC(C3)N4)nn2)c(O)c1.
What is the InChIKey of (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide?
The InChIKey is ICDBXCRJNFJXQG-LFIBNONCSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-16(11-25(32)30(2)3)18-7-8-21(23(31)14-18)22-9-10-24(29-28-22)26-15-17-12-19-5-4-6-20(13-17)27-19/h7-11,14,17,19-20,27,31H,4-6,12-13,15H2,1-3H3,(H,26,29)/b16-11+.
What are the key properties of (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide?
(E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide has a molecular weight of 435.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 155797554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).