[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid

C24H22N4O4 — CID 70871734

IUPAC[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid
SMILESN#Cc1cccc(-n2ccc(=O)c(Cc3cccc(N(CC4CCOC4)C(=O)O)c3)n2)c1
InChIInChI=1S/C24H22N4O4/c25-14-18-4-2-6-21(12-18)28-9-7-23(29)22(26-28)13-17-3-1-5-20(11-17)27(24(30)31)15-19-8-10-32-16-19/h1-7,9,11-12,19H,8,10,13,15-16H2,(H,30,31)
InChIKeyWOUDFMHGQUEGIF-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.22
Rot. Bonds6

About [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid

[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid (PubChem CID 70871734) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid
PubChem CID70871734
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid
SMILESN#Cc1cccc(-n2ccc(=O)c(Cc3cccc(N(CC4CCOC4)C(=O)O)c3)n2)c1
InChIInChI=1S/C24H22N4O4/c25-14-18-4-2-6-21(12-18)28-9-7-23(29)22(26-28)13-17-3-1-5-20(11-17)27(24(30)31)15-19-8-10-32-16-19/h1-7,9,11-12,19H,8,10,13,15-16H2,(H,30,31)
InChIKeyWOUDFMHGQUEGIF-UHFFFAOYSA-N
XLogP3.22
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid?
The IUPAC name of [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid (CID 70871734) is [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid.
What is the SMILES notation for [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid?
The canonical SMILES for [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid is N#Cc1cccc(-n2ccc(=O)c(Cc3cccc(N(CC4CCOC4)C(=O)O)c3)n2)c1.
What is the InChIKey of [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid?
The InChIKey is WOUDFMHGQUEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c25-14-18-4-2-6-21(12-18)28-9-7-23(29)22(26-28)13-17-3-1-5-20(11-17)27(24(30)31)15-19-8-10-32-16-19/h1-7,9,11-12,19H,8,10,13,15-16H2,(H,30,31).
What are the key properties of [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid?
[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid has a molecular weight of 430.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(oxolan-3-ylmethyl)carbamic acid is sourced from PubChem (CID 70871734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).