tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate

C27H31N5O6 — CID 59406738

IUPACtert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(NC(=O)CNC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C27H31N5O6/c1-5-37-26(36)30-20-10-6-8-18(14-20)17-32-24(34)13-12-22(31-32)19-9-7-11-21(15-19)29-23(33)16-28-25(35)38-27(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,28,35)(H,29,33)(H,30,36)
InChIKeyNYGBDHZXBKQSQO-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.99
Rot. Bonds8

About tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 59406738) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
PubChem CID59406738
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Nametert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(NC(=O)CNC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C27H31N5O6/c1-5-37-26(36)30-20-10-6-8-18(14-20)17-32-24(34)13-12-22(31-32)19-9-7-11-21(15-19)29-23(33)16-28-25(35)38-27(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,28,35)(H,29,33)(H,30,36)
InChIKeyNYGBDHZXBKQSQO-UHFFFAOYSA-N
XLogP3.99
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406681
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373
ethyl N-[3-[[3-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160902443
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
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 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
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate (CID 59406738) is tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3cccc(NC(=O)CNC(=O)OC(C)(C)C)c3)ccc2=O)c1.
What is the InChIKey of tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is NYGBDHZXBKQSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-5-37-26(36)30-20-10-6-8-18(14-20)17-32-24(34)13-12-22(31-32)19-9-7-11-21(15-19)29-23(33)16-28-25(35)38-27(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,28,35)(H,29,33)(H,30,36).
What are the key properties of tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 521.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59406738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).