benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile

C30H27N5O2 — CID 176990941

IUPACbenzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile
SMILESN#Cc1ccc(CCNCC2CNc3cc(-c4ccc(O)cc4C#N)cnc3O2)cc1.c1ccccc1
InChIInChI=1S/C24H21N5O2.C6H6/c25-11-17-3-1-16(2-4-17)7-8-27-14-21-15-28-23-10-19(13-29-24(23)31-21)22-6-5-20(30)9-18(22)12-26;1-2-4-6-5-3-1/h1-6,9-10,13,21,27-28,30H,7-8,14-15H2;1-6H
InChIKeyIQQNBEBAXSWRDM-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.89
Rot. Bonds6

About benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile

benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile (PubChem CID 176990941) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile.

Molecular Properties

Compound Namebenzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile
PubChem CID176990941
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Namebenzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile
SMILESN#Cc1ccc(CCNCC2CNc3cc(-c4ccc(O)cc4C#N)cnc3O2)cc1.c1ccccc1
InChIInChI=1S/C24H21N5O2.C6H6/c25-11-17-3-1-16(2-4-17)7-8-27-14-21-15-28-23-10-19(13-29-24(23)31-21)22-6-5-20(30)9-18(22)12-26;1-2-4-6-5-3-1/h1-6,9-10,13,21,27-28,30H,7-8,14-15H2;1-6H
InChIKeyIQQNBEBAXSWRDM-UHFFFAOYSA-N
XLogP4.89
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile?
The IUPAC name of benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile (CID 176990941) is benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile.
What is the SMILES notation for benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile?
The canonical SMILES for benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile is N#Cc1ccc(CCNCC2CNc3cc(-c4ccc(O)cc4C#N)cnc3O2)cc1.c1ccccc1.
What is the InChIKey of benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile?
The InChIKey is IQQNBEBAXSWRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2.C6H6/c25-11-17-3-1-16(2-4-17)7-8-27-14-21-15-28-23-10-19(13-29-24(23)31-21)22-6-5-20(30)9-18(22)12-26;1-2-4-6-5-3-1/h1-6,9-10,13,21,27-28,30H,7-8,14-15H2;1-6H.
What are the key properties of benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile?
benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile has a molecular weight of 489.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile is sourced from PubChem (CID 176990941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).