3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid

C28H28N4O4 — CID 145445631

IUPAC3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N
InChIInChI=1S/C28H28N4O4/c1-15(2)35-24-7-6-17(10-19(24)14-29)27-30-26(31-36-27)22-5-3-4-21-23(22)13-16-8-9-32(25(16)21)20-11-18(12-20)28(33)34/h3-7,10,15-16,18,20,25H,8-9,11-13H2,1-2H3,(H,33,34)
InChIKeyNOGFMFMOUOGCJI-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.84
Rot. Bonds6

About 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid

3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 145445631) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID145445631
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N
InChIInChI=1S/C28H28N4O4/c1-15(2)35-24-7-6-17(10-19(24)14-29)27-30-26(31-36-27)22-5-3-4-21-23(22)13-16-8-9-32(25(16)21)20-11-18(12-20)28(33)34/h3-7,10,15-16,18,20,25H,8-9,11-13H2,1-2H3,(H,33,34)
InChIKeyNOGFMFMOUOGCJI-UHFFFAOYSA-N
XLogP4.84
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid (CID 145445631) is 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N.
What is the InChIKey of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is NOGFMFMOUOGCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-15(2)35-24-7-6-17(10-19(24)14-29)27-30-26(31-36-27)22-5-3-4-21-23(22)13-16-8-9-32(25(16)21)20-11-18(12-20)28(33)34/h3-7,10,15-16,18,20,25H,8-9,11-13H2,1-2H3,(H,33,34).
What are the key properties of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid?
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 145445631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).