2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride

C25H30Cl3N3O — CID 24844907

IUPAC2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(C2CN(C(CN3CCCC3)c3ccccc3)c3ncccc3O2)cc1
InChIInChI=1S/C25H27N3O.3ClH/c1-3-10-20(11-4-1)22(18-27-16-7-8-17-27)28-19-24(21-12-5-2-6-13-21)29-23-14-9-15-26-25(23)28;;;/h1-6,9-15,22,24H,7-8,16-19H2;3*1H
InChIKeyMGDZDGUGJBZBGK-UHFFFAOYSA-N
MW494.89 g/mol
LogP6.12
Rot. Bonds5

About 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride

2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride (PubChem CID 24844907) has the molecular formula C25H30Cl3N3O and a molecular weight of 494.89 g/mol. Its IUPAC name is 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride.

Molecular Properties

Compound Name2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride
PubChem CID24844907
Molecular FormulaC25H30Cl3N3O
Molecular Weight494.89 g/mol
Exact Mass493.15
IUPAC Name2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(C2CN(C(CN3CCCC3)c3ccccc3)c3ncccc3O2)cc1
InChIInChI=1S/C25H27N3O.3ClH/c1-3-10-20(11-4-1)22(18-27-16-7-8-17-27)28-19-24(21-12-5-2-6-13-21)29-23-14-9-15-26-25(23)28;;;/h1-6,9-15,22,24H,7-8,16-19H2;3*1H
InChIKeyMGDZDGUGJBZBGK-UHFFFAOYSA-N
XLogP6.12
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride?
The IUPAC name of 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride (CID 24844907) is 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride.
What is the SMILES notation for 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride?
The canonical SMILES for 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride is Cl.Cl.Cl.c1ccc(C2CN(C(CN3CCCC3)c3ccccc3)c3ncccc3O2)cc1.
What is the InChIKey of 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride?
The InChIKey is MGDZDGUGJBZBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O.3ClH/c1-3-10-20(11-4-1)22(18-27-16-7-8-17-27)28-19-24(21-12-5-2-6-13-21)29-23-14-9-15-26-25(23)28;;;/h1-6,9-15,22,24H,7-8,16-19H2;3*1H.
What are the key properties of 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride?
2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride has a molecular weight of 494.89 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;trihydrochloride is sourced from PubChem (CID 24844907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).