ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate

C28H33N3O4 — CID 160922728

IUPACethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Cn2nc(-c3ccc(C(=O)NCCCC(C)C)cc3)ccc2=O)c1
InChIInChI=1S/C28H33N3O4/c1-4-35-27(33)18-21-8-5-9-22(17-21)19-31-26(32)15-14-25(30-31)23-10-12-24(13-11-23)28(34)29-16-6-7-20(2)3/h5,8-15,17,20H,4,6-7,16,18-19H2,1-3H3,(H,29,34)
InChIKeySSFYNFNCGMOBOB-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.23
Rot. Bonds11

About ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate

ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate (PubChem CID 160922728) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
PubChem CID160922728
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Nameethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Cn2nc(-c3ccc(C(=O)NCCCC(C)C)cc3)ccc2=O)c1
InChIInChI=1S/C28H33N3O4/c1-4-35-27(33)18-21-8-5-9-22(17-21)19-31-26(32)15-14-25(30-31)23-10-12-24(13-11-23)28(34)29-16-6-7-20(2)3/h5,8-15,17,20H,4,6-7,16,18-19H2,1-3H3,(H,29,34)
InChIKeySSFYNFNCGMOBOB-UHFFFAOYSA-N
XLogP4.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide
CID 159508870
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 141221316
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 161446366
ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406777
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-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
ethyl N-[3-[[6-oxo-3-[4-(piperidin-4-ylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 25120602
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
3-(dimethylamino)propyl 2-[3-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 158499857
tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 161247338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate (CID 160922728) is ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate is CCOC(=O)Cc1cccc(Cn2nc(-c3ccc(C(=O)NCCCC(C)C)cc3)ccc2=O)c1.
What is the InChIKey of ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
The InChIKey is SSFYNFNCGMOBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-4-35-27(33)18-21-8-5-9-22(17-21)19-31-26(32)15-14-25(30-31)23-10-12-24(13-11-23)28(34)29-16-6-7-20(2)3/h5,8-15,17,20H,4,6-7,16,18-19H2,1-3H3,(H,29,34).
What are the key properties of ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate has a molecular weight of 475.59 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 160922728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).