4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene

C27H30N6O — CID 176991721

IUPAC4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene
SMILESC/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1)O2.c1ccccc1
InChIInChI=1S/C21H24N6O.C6H6/c1-24-11-18(10-23)17-8-20-21(27-12-17)28-19(14-26-20)13-25-7-6-15-2-4-16(9-22)5-3-15;1-2-4-6-5-3-1/h2-5,8,10-12,19,25-26H,6-7,13-14,23H2,1H3;1-6H/b18-10+,24-11+;
InChIKeyWAWCWDZOMZLOLL-BZLMIULVSA-N
MW454.58 g/mol
LogP3.65
Rot. Bonds7

About 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene

4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene (PubChem CID 176991721) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene.

Molecular Properties

Compound Name4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene
PubChem CID176991721
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene
SMILESC/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1)O2.c1ccccc1
InChIInChI=1S/C21H24N6O.C6H6/c1-24-11-18(10-23)17-8-20-21(27-12-17)28-19(14-26-20)13-25-7-6-15-2-4-16(9-22)5-3-15;1-2-4-6-5-3-1/h2-5,8,10-12,19,25-26H,6-7,13-14,23H2,1H3;1-6H/b18-10+,24-11+;
InChIKeyWAWCWDZOMZLOLL-BZLMIULVSA-N
XLogP3.65
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene 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 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene?
The IUPAC name of 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene (CID 176991721) is 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene.
What is the SMILES notation for 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene?
The canonical SMILES for 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene is C/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1)O2.c1ccccc1.
What is the InChIKey of 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene?
The InChIKey is WAWCWDZOMZLOLL-BZLMIULVSA-N. The full InChI is InChI=1S/C21H24N6O.C6H6/c1-24-11-18(10-23)17-8-20-21(27-12-17)28-19(14-26-20)13-25-7-6-15-2-4-16(9-22)5-3-15;1-2-4-6-5-3-1/h2-5,8,10-12,19,25-26H,6-7,13-14,23H2,1H3;1-6H/b18-10+,24-11+;.
What are the key properties of 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene?
4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene has a molecular weight of 454.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene is sourced from PubChem (CID 176991721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).