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

C25H28N4O5 — CID 59406774

IUPACethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C(=O)NCCCCO)cc3)ccc2=O)c1
InChIInChI=1S/C25H28N4O5/c1-2-34-25(33)27-21-7-5-6-18(16-21)17-29-23(31)13-12-22(28-29)19-8-10-20(11-9-19)24(32)26-14-3-4-15-30/h5-13,16,30H,2-4,14-15,17H2,1H3,(H,26,32)(H,27,33)
InChIKeyDJVRWTPOFJZHPN-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.03
Rot. Bonds10

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

ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59406774) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59406774
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Nameethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C(=O)NCCCCO)cc3)ccc2=O)c1
InChIInChI=1S/C25H28N4O5/c1-2-34-25(33)27-21-7-5-6-18(16-21)17-29-23(31)13-12-22(28-29)19-8-10-20(11-9-19)24(32)26-14-3-4-15-30/h5-13,16,30H,2-4,14-15,17H2,1H3,(H,26,32)(H,27,33)
InChIKeyDJVRWTPOFJZHPN-UHFFFAOYSA-N
XLogP3.03
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-[[3-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671
ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406777
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
ethyl N-[3-[[6-oxo-3-[4-(piperidin-4-ylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 25120602
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-amino-1-hydroxyethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25118485
ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406745
ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 160922728
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59406774) is ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C(=O)NCCCCO)cc3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is DJVRWTPOFJZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-2-34-25(33)27-21-7-5-6-18(16-21)17-29-23(31)13-12-22(28-29)19-8-10-20(11-9-19)24(32)26-14-3-4-15-30/h5-13,16,30H,2-4,14-15,17H2,1H3,(H,26,32)(H,27,33).
What are the key properties of ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 464.52 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59406774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).