3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide

C34H31N5O4 — CID 46002197

IUPAC3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCOc1ccc(-n2ncc(Oc3ccc4c(c3)CCC4)c(Nc3cccc(C(=O)NCCc4ccccn4)c3)c2=O)cc1
InChIInChI=1S/C34H31N5O4/c1-42-29-15-12-28(13-16-29)39-34(41)32(31(22-37-39)43-30-14-11-23-6-4-7-24(23)21-30)38-27-10-5-8-25(20-27)33(40)36-19-17-26-9-2-3-18-35-26/h2-3,5,8-16,18,20-22,38H,4,6-7,17,19H2,1H3,(H,36,40)
InChIKeyIAFBXZAUDDUDKF-UHFFFAOYSA-N
MW573.65 g/mol
LogP5.63
Rot. Bonds10

About 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide

3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 46002197) has the molecular formula C34H31N5O4 and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID46002197
Molecular FormulaC34H31N5O4
Molecular Weight573.65 g/mol
Exact Mass573.24
IUPAC Name3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCOc1ccc(-n2ncc(Oc3ccc4c(c3)CCC4)c(Nc3cccc(C(=O)NCCc4ccccn4)c3)c2=O)cc1
InChIInChI=1S/C34H31N5O4/c1-42-29-15-12-28(13-16-29)39-34(41)32(31(22-37-39)43-30-14-11-23-6-4-7-24(23)21-30)38-27-10-5-8-25(20-27)33(40)36-19-17-26-9-2-3-18-35-26/h2-3,5,8-16,18,20-22,38H,4,6-7,17,19H2,1H3,(H,36,40)
InChIKeyIAFBXZAUDDUDKF-UHFFFAOYSA-N
XLogP5.63
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide (CID 46002197) is 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide is COc1ccc(-n2ncc(Oc3ccc4c(c3)CCC4)c(Nc3cccc(C(=O)NCCc4ccccn4)c3)c2=O)cc1.
What is the InChIKey of 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is IAFBXZAUDDUDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4/c1-42-29-15-12-28(13-16-29)39-34(41)32(31(22-37-39)43-30-14-11-23-6-4-7-24(23)21-30)38-27-10-5-8-25(20-27)33(40)36-19-17-26-9-2-3-18-35-26/h2-3,5,8-16,18,20-22,38H,4,6-7,17,19H2,1H3,(H,36,40).
What are the key properties of 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 573.65 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 46002197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).