cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C27H33BrN4O6 — CID 170099950

IUPACcis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(COc2ccc(Br)c3c2C(N2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)no1
InChIInChI=1S/C27H33BrN4O6/c1-15(2)24-29-21(30-38-24)14-37-20-10-9-19(28)18-11-13-32(25(23(18)20)31-12-5-8-22(31)33)26(34)16-6-3-4-7-17(16)27(35)36/h9-10,15-17,25H,3-8,11-14H2,1-2H3,(H,35,36)/t16-,17+,25?/m1/s1
InChIKeyITHCEZUNJATSIL-VRBVYGAASA-N
MW589.49 g/mol
LogP4.43
Rot. Bonds7

About cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170099950) has the molecular formula C27H33BrN4O6 and a molecular weight of 589.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170099950
Molecular FormulaC27H33BrN4O6
Molecular Weight589.49 g/mol
Exact Mass588.16
IUPAC Namecis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(COc2ccc(Br)c3c2C(N2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)no1
InChIInChI=1S/C27H33BrN4O6/c1-15(2)24-29-21(30-38-24)14-37-20-10-9-19(28)18-11-13-32(25(23(18)20)31-12-5-8-22(31)33)26(34)16-6-3-4-7-17(16)27(35)36/h9-10,15-17,25H,3-8,11-14H2,1-2H3,(H,35,36)/t16-,17+,25?/m1/s1
InChIKeyITHCEZUNJATSIL-VRBVYGAASA-N
XLogP4.43
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170099950) is cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC(C)c1nc(COc2ccc(Br)c3c2C(N2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)no1.
What is the InChIKey of cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ITHCEZUNJATSIL-VRBVYGAASA-N. The full InChI is InChI=1S/C27H33BrN4O6/c1-15(2)24-29-21(30-38-24)14-37-20-10-9-19(28)18-11-13-32(25(23(18)20)31-12-5-8-22(31)33)26(34)16-6-3-4-7-17(16)27(35)36/h9-10,15-17,25H,3-8,11-14H2,1-2H3,(H,35,36)/t16-,17+,25?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 589.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[5-bromo-1-(2-oxopyrrolidin-1-yl)-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170099950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).