tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

C32H41N3O6 — CID 160864714

IUPACtert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(CC(=O)CCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24O3.C15H17N3O3/c1-13-7-5-8-14(11-13)12-15(18)9-6-10-16(19)20-17(2,3)4;1-3-21-15(20)16-13-6-4-5-12(9-13)10-18-14(19)8-7-11(2)17-18/h5,7-8,11H,6,9-10,12H2,1-4H3;4-9H,3,10H2,1-2H3,(H,16,20)
InChIKeySKYLYARXONQUGA-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.79
Rot. Bonds10

About tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (PubChem CID 160864714) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
PubChem CID160864714
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Nametert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(CC(=O)CCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24O3.C15H17N3O3/c1-13-7-5-8-14(11-13)12-15(18)9-6-10-16(19)20-17(2,3)4;1-3-21-15(20)16-13-6-4-5-12(9-13)10-18-14(19)8-7-11(2)17-18/h5,7-8,11H,6,9-10,12H2,1-4H3;4-9H,3,10H2,1-2H3,(H,16,20)
InChIKeySKYLYARXONQUGA-UHFFFAOYSA-N
XLogP5.79
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160902443
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one
CID 160924036
N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
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tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 161247338
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
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ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406681
6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 158181552
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
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
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (CID 160864714) is tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(CC(=O)CCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is SKYLYARXONQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3.C15H17N3O3/c1-13-7-5-8-14(11-13)12-15(18)9-6-10-16(19)20-17(2,3)4;1-3-21-15(20)16-13-6-4-5-12(9-13)10-18-14(19)8-7-11(2)17-18/h5,7-8,11H,6,9-10,12H2,1-4H3;4-9H,3,10H2,1-2H3,(H,16,20).
What are the key properties of tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 563.70 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 160864714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).