2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

C27H27N3O4 — CID 159647711

IUPAC2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESN#Cc1cccc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCC4CCOCC4)c3)n2)c1
InChIInChI=1S/C27H27N3O4/c28-19-23-5-2-6-24(16-23)30-11-7-26(31)25(29-30)17-21-3-1-4-22(15-21)18-27(32)34-14-10-20-8-12-33-13-9-20/h1-7,11,15-16,20H,8-10,12-14,17-18H2
InChIKeyMRDXTPWPFCBVKJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.60
Rot. Bonds8

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

2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 159647711) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
PubChem CID159647711
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESN#Cc1cccc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCC4CCOCC4)c3)n2)c1
InChIInChI=1S/C27H27N3O4/c28-19-23-5-2-6-24(16-23)30-11-7-26(31)25(29-30)17-21-3-1-4-22(15-21)18-27(32)34-14-10-20-8-12-33-13-9-20/h1-7,11,15-16,20H,8-10,12-14,17-18H2
InChIKeyMRDXTPWPFCBVKJ-UHFFFAOYSA-N
XLogP3.60
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid
CID 70871734
2-morpholin-4-ylethyl N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871446
ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
CID 157053112
2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
CID 162142791
[1-(2-methoxyethyl)pyrrolidin-3-yl] N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-methylcarbamate
CID 140598066
3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871526
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184
4-[3-[[3-(5-hydroxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871614
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-(3-cyanophenyl)acetate
CID 166304182
oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate
CID 123181846

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The IUPAC name of 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 159647711) is 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The canonical SMILES for 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is N#Cc1cccc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCC4CCOCC4)c3)n2)c1.
What is the InChIKey of 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The InChIKey is MRDXTPWPFCBVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c28-19-23-5-2-6-24(16-23)30-11-7-26(31)25(29-30)17-21-3-1-4-22(15-21)18-27(32)34-14-10-20-8-12-33-13-9-20/h1-7,11,15-16,20H,8-10,12-14,17-18H2.
What are the key properties of 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 457.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)ethyl 2-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 159647711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).