2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile

C25H24N4O3 — CID 91213296

IUPAC2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile
SMILESCc1cc(-c2ccc3c(c2)CC2C(CO)OC(=O)N32)ccc1CC1=NN=C(CC#N)CC1
InChIInChI=1S/C25H24N4O3/c1-15-10-17(3-2-16(15)12-21-6-5-20(8-9-26)27-28-21)18-4-7-22-19(11-18)13-23-24(14-30)32-25(31)29(22)23/h2-4,7,10-11,23-24,30H,5-6,8,12-14H2,1H3
InChIKeyLQZQSBQNEDMZFN-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.95
Rot. Bonds5

About 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile

2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile (PubChem CID 91213296) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile
PubChem CID91213296
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile
SMILESCc1cc(-c2ccc3c(c2)CC2C(CO)OC(=O)N32)ccc1CC1=NN=C(CC#N)CC1
InChIInChI=1S/C25H24N4O3/c1-15-10-17(3-2-16(15)12-21-6-5-20(8-9-26)27-28-21)18-4-7-22-19(11-18)13-23-24(14-30)32-25(31)29(22)23/h2-4,7,10-11,23-24,30H,5-6,8,12-14H2,1H3
InChIKeyLQZQSBQNEDMZFN-UHFFFAOYSA-N
XLogP3.95
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile?
The IUPAC name of 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile (CID 91213296) is 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile is Cc1cc(-c2ccc3c(c2)CC2C(CO)OC(=O)N32)ccc1CC1=NN=C(CC#N)CC1.
What is the InChIKey of 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile?
The InChIKey is LQZQSBQNEDMZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-10-17(3-2-16(15)12-21-6-5-20(8-9-26)27-28-21)18-4-7-22-19(11-18)13-23-24(14-30)32-25(31)29(22)23/h2-4,7,10-11,23-24,30H,5-6,8,12-14H2,1H3.
What are the key properties of 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile?
2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile has a molecular weight of 428.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-methylphenyl]methyl]-4,5-dihydropyridazin-3-yl]acetonitrile is sourced from PubChem (CID 91213296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).