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

C30H31BrN4O6 — CID 150388829

IUPACcis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)no1
InChIInChI=1S/C30H31BrN4O6/c1-17-32-26(33-41-17)16-40-25-11-10-23(31)22-12-13-35(29(37)20-8-4-5-9-21(20)30(38)39)24(27(22)25)15-34-14-18-6-2-3-7-19(18)28(34)36/h2-3,6-7,10-11,20-21,24H,4-5,8-9,12-16H2,1H3,(H,38,39)/t20-,21+,24-/m1/s1
InChIKeyHBGPDTUMSLMHNC-ZFGGDYGUSA-N
MW623.50 g/mol
LogP4.69
Rot. Bonds7

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

cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 150388829) has the molecular formula C30H31BrN4O6 and a molecular weight of 623.50 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID150388829
Molecular FormulaC30H31BrN4O6
Molecular Weight623.50 g/mol
Exact Mass622.14
IUPAC Namecis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)no1
InChIInChI=1S/C30H31BrN4O6/c1-17-32-26(33-41-17)16-40-25-11-10-23(31)22-12-13-35(29(37)20-8-4-5-9-21(20)30(38)39)24(27(22)25)15-34-14-18-6-2-3-7-19(18)28(34)36/h2-3,6-7,10-11,20-21,24H,4-5,8-9,12-16H2,1H3,(H,38,39)/t20-,21+,24-/m1/s1
InChIKeyHBGPDTUMSLMHNC-ZFGGDYGUSA-N
XLogP4.69
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-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-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 150388829) is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cc1nc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)no1.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is HBGPDTUMSLMHNC-ZFGGDYGUSA-N. The full InChI is InChI=1S/C30H31BrN4O6/c1-17-32-26(33-41-17)16-40-25-11-10-23(31)22-12-13-35(29(37)20-8-4-5-9-21(20)30(38)39)24(27(22)25)15-34-14-18-6-2-3-7-19(18)28(34)36/h2-3,6-7,10-11,20-21,24H,4-5,8-9,12-16H2,1H3,(H,38,39)/t20-,21+,24-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 623.50 g/mol, XLogP of 4.69, 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-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150388829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).