3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide

C28H23N5O2 — CID 54760472

IUPAC3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(N)=O)c3)c2)cc(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C28H23N5O2/c1-2-33-28(35)25(31-26-17-30-16-22-7-3-4-12-23(22)26)15-24(32-33)20-10-5-8-18(13-20)19-9-6-11-21(14-19)27(29)34/h3-17,31H,2H2,1H3,(H2,29,34)
InChIKeyBIGFBFMYCUSKIK-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.99
Rot. Bonds6

About 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide

3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 54760472) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID54760472
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(N)=O)c3)c2)cc(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C28H23N5O2/c1-2-33-28(35)25(31-26-17-30-16-22-7-3-4-12-23(22)26)15-24(32-33)20-10-5-8-18(13-20)19-9-6-11-21(14-19)27(29)34/h3-17,31H,2H2,1H3,(H2,29,34)
InChIKeyBIGFBFMYCUSKIK-UHFFFAOYSA-N
XLogP4.99
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide (CID 54760472) is 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide is CCn1nc(-c2cccc(-c3cccc(C(N)=O)c3)c2)cc(Nc2cncc3ccccc23)c1=O.
What is the InChIKey of 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is BIGFBFMYCUSKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2/c1-2-33-28(35)25(31-26-17-30-16-22-7-3-4-12-23(22)26)15-24(32-33)20-10-5-8-18(13-20)19-9-6-11-21(14-19)27(29)34/h3-17,31H,2H2,1H3,(H2,29,34).
What are the key properties of 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide?
3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 461.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 54760472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).