2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride

C25H27Cl2N3O2 — CID 24844950

IUPAC2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
SMILESCl.Cl.O=C1C(c2ccccc2)Oc2cccnc2N1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H25N3O2.2ClH/c29-25-23(20-12-5-2-6-13-20)30-22-14-9-15-26-24(22)28(25)21(18-27-16-7-8-17-27)19-10-3-1-4-11-19;;/h1-6,9-15,21,23H,7-8,16-18H2;2*1H
InChIKeyYEBIAODNUFMQAZ-UHFFFAOYSA-N
MW472.42 g/mol
LogP5.23
Rot. Bonds5

About 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride

2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride (PubChem CID 24844950) has the molecular formula C25H27Cl2N3O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride.

Molecular Properties

Compound Name2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
PubChem CID24844950
Molecular FormulaC25H27Cl2N3O2
Molecular Weight472.42 g/mol
Exact Mass471.15
IUPAC Name2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
SMILESCl.Cl.O=C1C(c2ccccc2)Oc2cccnc2N1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H25N3O2.2ClH/c29-25-23(20-12-5-2-6-13-20)30-22-14-9-15-26-24(22)28(25)21(18-27-16-7-8-17-27)19-10-3-1-4-11-19;;/h1-6,9-15,21,23H,7-8,16-18H2;2*1H
InChIKeyYEBIAODNUFMQAZ-UHFFFAOYSA-N
XLogP5.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.23
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)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
The IUPAC name of 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride (CID 24844950) is 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride.
What is the SMILES notation for 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
The canonical SMILES for 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride is Cl.Cl.O=C1C(c2ccccc2)Oc2cccnc2N1C(CN1CCCC1)c1ccccc1.
What is the InChIKey of 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
The InChIKey is YEBIAODNUFMQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.2ClH/c29-25-23(20-12-5-2-6-13-20)30-22-14-9-15-26-24(22)28(25)21(18-27-16-7-8-17-27)19-10-3-1-4-11-19;;/h1-6,9-15,21,23H,7-8,16-18H2;2*1H.
What are the key properties of 2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
2-phenyl-4-(1-phenyl-2-pyrrolidin-1-ylethyl)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride has a molecular weight of 472.42 g/mol, XLogP of 5.23, 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)pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride is sourced from PubChem (CID 24844950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).