oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate

C25H26N4O4 — CID 123181846

IUPACoxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate
SMILESCC1=C(NC(=O)OCC2CCOC2)CC=CC1Cc1nn(-c2ccc(C#N)cc2)ccc1=O
InChIInChI=1S/C25H26N4O4/c1-17-20(3-2-4-22(17)27-25(31)33-16-19-10-12-32-15-19)13-23-24(30)9-11-29(28-23)21-7-5-18(14-26)6-8-21/h2-3,5-9,11,19-20H,4,10,12-13,15-16H2,1H3,(H,27,31)
InChIKeyMUHYLGKEPNLDNN-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.26
Rot. Bonds6

About oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate

oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate (PubChem CID 123181846) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate
PubChem CID123181846
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameoxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate
SMILESCC1=C(NC(=O)OCC2CCOC2)CC=CC1Cc1nn(-c2ccc(C#N)cc2)ccc1=O
InChIInChI=1S/C25H26N4O4/c1-17-20(3-2-4-22(17)27-25(31)33-16-19-10-12-32-15-19)13-23-24(30)9-11-29(28-23)21-7-5-18(14-26)6-8-21/h2-3,5-9,11,19-20H,4,10,12-13,15-16H2,1H3,(H,27,31)
InChIKeyMUHYLGKEPNLDNN-UHFFFAOYSA-N
XLogP3.26
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate?
The IUPAC name of oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate (CID 123181846) is oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate.
What is the SMILES notation for oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate?
The canonical SMILES for oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate is CC1=C(NC(=O)OCC2CCOC2)CC=CC1Cc1nn(-c2ccc(C#N)cc2)ccc1=O.
What is the InChIKey of oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate?
The InChIKey is MUHYLGKEPNLDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-20(3-2-4-22(17)27-25(31)33-16-19-10-12-32-15-19)13-23-24(30)9-11-29(28-23)21-7-5-18(14-26)6-8-21/h2-3,5-9,11,19-20H,4,10,12-13,15-16H2,1H3,(H,27,31).
What are the key properties of oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate?
oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate has a molecular weight of 446.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]-2-methylcyclohexa-1,4-dien-1-yl]carbamate is sourced from PubChem (CID 123181846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).