5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate

C114H116N16O17 — CID 158775682

IUPAC5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCNC43)no2)cc1C#N.COC(=O)C1CC(=O)C1.COC(=O)C1CC(N2CC[C@H]3Cc4c(-c5noc(-c6ccc(OC(C)C)c(C#N)c6)n5)cccc4C32)C1
InChIInChI=1S/C29H30N4O4.2C28H28N4O4.C23H22N4O2.C6H8O3/c1-16(2)36-25-8-7-18(11-20(25)15-30)28-31-27(32-37-28)23-6-4-5-22-24(23)14-17-9-10-33(26(17)22)21-12-19(13-21)29(34)35-3;2*1-15(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;1-13(2)28-20-7-6-15(10-16(20)12-24)23-26-22(27-29-23)18-5-3-4-17-19(18)11-14-8-9-25-21(14)17;1-9-6(8)4-2-5(7)3-4/h4-8,11,16-17,19,21,26H,9-10,12-14H2,1-3H3;2*3-7,10,15-16,18,20,25H,8-9,11-13H2,1-2H3,(H,33,34);3-7,10,13-14,21,25H,8-9,11H2,1-2H3;4H,2-3H2,1H3/t17-,19?,21?,26?;2*16-,18?,20?,25?;14-,21?;/m0000./s1
InChIKeyIQLGAORLYMOBDX-GMLQDWIISA-N
MW1982.28 g/mol
LogP19.03
Rot. Bonds23

About 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate

5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate (PubChem CID 158775682) has the molecular formula C114H116N16O17 and a molecular weight of 1982.28 g/mol. Its IUPAC name is 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Name5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate
PubChem CID158775682
Molecular FormulaC114H116N16O17
Molecular Weight1982.28 g/mol
Exact Mass1980.87
IUPAC Name5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCNC43)no2)cc1C#N.COC(=O)C1CC(=O)C1.COC(=O)C1CC(N2CC[C@H]3Cc4c(-c5noc(-c6ccc(OC(C)C)c(C#N)c6)n5)cccc4C32)C1
InChIInChI=1S/C29H30N4O4.2C28H28N4O4.C23H22N4O2.C6H8O3/c1-16(2)36-25-8-7-18(11-20(25)15-30)28-31-27(32-37-28)23-6-4-5-22-24(23)14-17-9-10-33(26(17)22)21-12-19(13-21)29(34)35-3;2*1-15(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;1-13(2)28-20-7-6-15(10-16(20)12-24)23-26-22(27-29-23)18-5-3-4-17-19(18)11-14-8-9-25-21(14)17;1-9-6(8)4-2-5(7)3-4/h4-8,11,16-17,19,21,26H,9-10,12-14H2,1-3H3;2*3-7,10,15-16,18,20,25H,8-9,11-13H2,1-2H3,(H,33,34);3-7,10,13-14,21,25H,8-9,11H2,1-2H3;4H,2-3H2,1H3/t17-,19?,21?,26?;2*16-,18?,20?,25?;14-,21?;/m0000./s1
InChIKeyIQLGAORLYMOBDX-GMLQDWIISA-N
XLogP19.03
TPSA453.78 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001982.28
LogP ≤ 519.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Analyze 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
The IUPAC name of 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate (CID 158775682) is 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
The canonical SMILES for 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCN(C5CC(C(=O)O)C5)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CCNC43)no2)cc1C#N.COC(=O)C1CC(=O)C1.COC(=O)C1CC(N2CC[C@H]3Cc4c(-c5noc(-c6ccc(OC(C)C)c(C#N)c6)n5)cccc4C32)C1.
What is the InChIKey of 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
The InChIKey is IQLGAORLYMOBDX-GMLQDWIISA-N. The full InChI is InChI=1S/C29H30N4O4.2C28H28N4O4.C23H22N4O2.C6H8O3/c1-16(2)36-25-8-7-18(11-20(25)15-30)28-31-27(32-37-28)23-6-4-5-22-24(23)14-17-9-10-33(26(17)22)21-12-19(13-21)29(34)35-3;2*1-15(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;1-13(2)28-20-7-6-15(10-16(20)12-24)23-26-22(27-29-23)18-5-3-4-17-19(18)11-14-8-9-25-21(14)17;1-9-6(8)4-2-5(7)3-4/h4-8,11,16-17,19,21,26H,9-10,12-14H2,1-3H3;2*3-7,10,15-16,18,20,25H,8-9,11-13H2,1-2H3,(H,33,34);3-7,10,13-14,21,25H,8-9,11H2,1-2H3;4H,2-3H2,1H3/t17-,19?,21?,26?;2*16-,18?,20?,25?;14-,21?;/m0000./s1.
What are the key properties of 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate has a molecular weight of 1982.28 g/mol, XLogP of 19.03, 23 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3aR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;bis(3-[(3aR)-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);methyl 3-[(3aR)-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-carboxylate;methyl 3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 158775682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).