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

C26H30ClN3O5S — CID 170099959

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

2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170099959) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is 2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-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-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 170099959
• Molecular Formula: C26H30ClN3O5S
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(COc2ccc(Cl)c3c2C(N2CCCC2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)ns1
• InChI: InChI=1S/C26H30ClN3O5S/c1-15-13-16(28-36-15)14-35-21-9-8-20(27)19-10-12-30(24(23(19)21)29-11-4-7-22(29)31)25(32)17-5-2-3-6-18(17)26(33)34/h8-9,13,17-18,24H,2-7,10-12,14H2,1H3,(H,33,34)
• InChIKey: MRQFBMVIPPGDLR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-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-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170099959) is 2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-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-[(5-methyl-1,2-thiazol-3-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-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cc1cc(COc2ccc(Cl)c3c2C(N2CCCC2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)ns1.

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

The InChIKey is MRQFBMVIPPGDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c1-15-13-16(28-36-15)14-35-21-9-8-20(27)19-10-12-30(24(23(19)21)29-11-4-7-22(29)31)25(32)17-5-2-3-6-18(17)26(33)34/h8-9,13,17-18,24H,2-7,10-12,14H2,1H3,(H,33,34).

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

2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 532.06 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170099959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).