2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C25H29ClN4O6 — CID 170100218

About 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170100218) has the molecular formula C25H29ClN4O6 and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 170100218
• Molecular Formula: C25H29ClN4O6
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1noc(COc2ccc(Cl)c3c2C(N2CCCC2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)n1
• InChI: InChI=1S/C25H29ClN4O6/c1-14-27-20(36-28-14)13-35-19-9-8-18(26)17-10-12-30(23(22(17)19)29-11-4-7-21(29)31)24(32)15-5-2-3-6-16(15)25(33)34/h8-9,15-16,23H,2-7,10-13H2,1H3,(H,33,34)
• InChIKey: OAQDDTKNVUMUHC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170100218) is 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cc1noc(COc2ccc(Cl)c3c2C(N2CCCC2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)n1.

What is the InChIKey of 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is OAQDDTKNVUMUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O6/c1-14-27-20(36-28-14)13-35-19-9-8-18(26)17-10-12-30(23(22(17)19)29-11-4-7-21(29)31)24(32)15-5-2-3-6-16(15)25(33)34/h8-9,15-16,23H,2-7,10-13H2,1H3,(H,33,34).

What are the key properties of 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 516.98 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170100218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).