ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C24H27N5O4 — CID 59406681

IUPACethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(NC(=O)CCCN)c3)ccc2=O)c1
InChIInChI=1S/C24H27N5O4/c1-2-33-24(32)27-19-8-3-6-17(14-19)16-29-23(31)12-11-21(28-29)18-7-4-9-20(15-18)26-22(30)10-5-13-25/h3-4,6-9,11-12,14-15H,2,5,10,13,16,25H2,1H3,(H,26,30)(H,27,32)
InChIKeyRYNGWTNGWQLILF-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.20
Rot. Bonds9

About ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59406681) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59406681
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(NC(=O)CCCN)c3)ccc2=O)c1
InChIInChI=1S/C24H27N5O4/c1-2-33-24(32)27-19-8-3-6-17(14-19)16-29-23(31)12-11-21(28-29)18-7-4-9-20(15-18)26-22(30)10-5-13-25/h3-4,6-9,11-12,14-15H,2,5,10,13,16,25H2,1H3,(H,26,30)(H,27,32)
InChIKeyRYNGWTNGWQLILF-UHFFFAOYSA-N
XLogP3.20
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[3-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
ethyl N-[3-[[3-[4-(2-amino-1-hydroxyethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25118485
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406745
ethyl N-[3-[[3-[3,5-difluoro-4-(4-hydroxybutoxy)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25127595
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747499

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59406681) is ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3cccc(NC(=O)CCCN)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is RYNGWTNGWQLILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-2-33-24(32)27-19-8-3-6-17(14-19)16-29-23(31)12-11-21(28-29)18-7-4-9-20(15-18)26-22(30)10-5-13-25/h3-4,6-9,11-12,14-15H,2,5,10,13,16,25H2,1H3,(H,26,30)(H,27,32).
What are the key properties of ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59406681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).