2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone

C25H26N2O2 — CID 70137134

IUPAC2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCNCC1c1ccccc1.COc1c(-c2ccccc2)cc2cc1-2
InChIInChI=1S/C13H10O.C12H16N2O/c1-14-13-11(7-10-8-12(10)13)9-5-3-2-4-6-9;1-10(15)14-8-7-13-9-12(14)11-5-3-2-4-6-11/h2-8H,1H3;2-6,12-13H,7-9H2,1H3
InChIKeyPGGXNEVMWNQCGO-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.52
Rot. Bonds3

About 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone

2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone (PubChem CID 70137134) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone
PubChem CID70137134
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCNCC1c1ccccc1.COc1c(-c2ccccc2)cc2cc1-2
InChIInChI=1S/C13H10O.C12H16N2O/c1-14-13-11(7-10-8-12(10)13)9-5-3-2-4-6-9;1-10(15)14-8-7-13-9-12(14)11-5-3-2-4-6-11/h2-8H,1H3;2-6,12-13H,7-9H2,1H3
InChIKeyPGGXNEVMWNQCGO-UHFFFAOYSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone (CID 70137134) is 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone is CC(=O)N1CCNCC1c1ccccc1.COc1c(-c2ccccc2)cc2cc1-2.
What is the InChIKey of 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone?
The InChIKey is PGGXNEVMWNQCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C12H16N2O/c1-14-13-11(7-10-8-12(10)13)9-5-3-2-4-6-9;1-10(15)14-8-7-13-9-12(14)11-5-3-2-4-6-11/h2-8H,1H3;2-6,12-13H,7-9H2,1H3.
What are the key properties of 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone?
2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone has a molecular weight of 386.50 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene;1-(2-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 70137134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).