trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid

C25H24N2O3 — CID 166519534

IUPACtrans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCCc1cc(-c2ccccc2)c2c(c1CC)[C@@H]2Oc1cnc([C@H]2C[C@@H]2C(=O)O)cn1
InChIInChI=1S/C25H24N2O3/c1-3-14-10-17(15-8-6-5-7-9-15)23-22(16(14)4-2)24(23)30-21-13-26-20(12-27-21)18-11-19(18)25(28)29/h5-10,12-13,18-19,24H,3-4,11H2,1-2H3,(H,28,29)/t18-,19-,24-/m0/s1
InChIKeyCGKNXXGRUCHEMF-JXQFQVJHSA-N
MW400.48 g/mol
LogP4.94
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 166519534) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID166519534
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nametrans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCCc1cc(-c2ccccc2)c2c(c1CC)[C@@H]2Oc1cnc([C@H]2C[C@@H]2C(=O)O)cn1
InChIInChI=1S/C25H24N2O3/c1-3-14-10-17(15-8-6-5-7-9-15)23-22(16(14)4-2)24(23)30-21-13-26-20(12-27-21)18-11-19(18)25(28)29/h5-10,12-13,18-19,24H,3-4,11H2,1-2H3,(H,28,29)/t18-,19-,24-/m0/s1
InChIKeyCGKNXXGRUCHEMF-JXQFQVJHSA-N
XLogP4.94
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid (CID 166519534) is trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid is CCc1cc(-c2ccccc2)c2c(c1CC)[C@@H]2Oc1cnc([C@H]2C[C@@H]2C(=O)O)cn1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is CGKNXXGRUCHEMF-JXQFQVJHSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-3-14-10-17(15-8-6-5-7-9-15)23-22(16(14)4-2)24(23)30-21-13-26-20(12-27-21)18-11-19(18)25(28)29/h5-10,12-13,18-19,24H,3-4,11H2,1-2H3,(H,28,29)/t18-,19-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[(7S)-2,3-diethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166519534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).