(1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid

C48H50Cl2N6O7 — CID 158887999

About (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid

(1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid (PubChem CID 158887999) has the molecular formula C48H50Cl2N6O7 and a molecular weight of 893.87 g/mol. Its IUPAC name is (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid
• PubChem CID: 158887999
• Molecular Formula: C48H50Cl2N6O7
• Molecular Weight: 893.87 g/mol
• Exact Mass: 892.31
• IUPAC Name: (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid
• SMILES: Cc1cc(N2C(=O)[C@@H]3CC[C@H]2C3)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1.Cc1cc(N[C@H]2CC[C@@H](C(=O)O)C2)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
• InChI: InChI=1S/C24H26ClN3O4.C24H24ClN3O3/c1-13(2)31-21-9-5-15(12-20(21)25)23-27-22(28-32-23)19-8-7-17(10-14(19)3)26-18-6-4-16(11-18)24(29)30;1-13(2)30-21-9-5-15(12-20(21)25)23-26-22(27-31-23)19-8-7-17(10-14(19)3)28-18-6-4-16(11-18)24(28)29/h5,7-10,12-13,16,18,26H,4,6,11H2,1-3H3,(H,29,30);5,7-10,12-13,16,18H,4,6,11H2,1-3H3/t2*16-,18+/m11/s1
• InChIKey: JDWJCHDYWQYEOJ-RQSISSSHSA-N
• XLogP: 11.49
• TPSA: 165.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.87
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid?

The IUPAC name of (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid (CID 158887999) is (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid?

The canonical SMILES for (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid is Cc1cc(N2C(=O)[C@@H]3CC[C@H]2C3)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1.Cc1cc(N[C@H]2CC[C@@H](C(=O)O)C2)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1.

What is the InChIKey of (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid?

The InChIKey is JDWJCHDYWQYEOJ-RQSISSSHSA-N. The full InChI is InChI=1S/C24H26ClN3O4.C24H24ClN3O3/c1-13(2)31-21-9-5-15(12-20(21)25)23-27-22(28-32-23)19-8-7-17(10-14(19)3)26-18-6-4-16(11-18)24(29)30;1-13(2)30-21-9-5-15(12-20(21)25)23-26-22(27-31-23)19-8-7-17(10-14(19)3)28-18-6-4-16(11-18)24(28)29/h5,7-10,12-13,16,18,26H,4,6,11H2,1-3H3,(H,29,30);5,7-10,12-13,16,18H,4,6,11H2,1-3H3/t2*16-,18+/m11/s1.

What are the key properties of (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid?

(1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid has a molecular weight of 893.87 g/mol, XLogP of 11.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158887999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).