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

C30H32BrN5O5 — CID 152733513

IUPACcis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1cnnc1COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2
InChIInChI=1S/C30H32BrN5O5/c1-34-17-32-33-26(34)16-41-25-11-10-23(31)22-12-13-36(29(38)20-8-4-5-9-21(20)30(39)40)24(27(22)25)15-35-14-18-6-2-3-7-19(18)28(35)37/h2-3,6-7,10-11,17,20-21,24H,4-5,8-9,12-16H2,1H3,(H,39,40)/t20-,21+,24-/m1/s1
InChIKeyZYCQDLJFQDUYQJ-ZFGGDYGUSA-N
MW622.52 g/mol
LogP4.13
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 152733513) has the molecular formula C30H32BrN5O5 and a molecular weight of 622.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID152733513
Molecular FormulaC30H32BrN5O5
Molecular Weight622.52 g/mol
Exact Mass621.16
IUPAC Namecis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1cnnc1COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2
InChIInChI=1S/C30H32BrN5O5/c1-34-17-32-33-26(34)16-41-25-11-10-23(31)22-12-13-36(29(38)20-8-4-5-9-21(20)30(39)40)24(27(22)25)15-35-14-18-6-2-3-7-19(18)28(35)37/h2-3,6-7,10-11,17,20-21,24H,4-5,8-9,12-16H2,1H3,(H,39,40)/t20-,21+,24-/m1/s1
InChIKeyZYCQDLJFQDUYQJ-ZFGGDYGUSA-N
XLogP4.13
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-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-[(4-methyl-1,2,4-triazol-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 152733513) is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-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-[(4-methyl-1,2,4-triazol-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1cnnc1COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-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 ZYCQDLJFQDUYQJ-ZFGGDYGUSA-N. The full InChI is InChI=1S/C30H32BrN5O5/c1-34-17-32-33-26(34)16-41-25-11-10-23(31)22-12-13-36(29(38)20-8-4-5-9-21(20)30(39)40)24(27(22)25)15-35-14-18-6-2-3-7-19(18)28(35)37/h2-3,6-7,10-11,17,20-21,24H,4-5,8-9,12-16H2,1H3,(H,39,40)/t20-,21+,24-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-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-[(4-methyl-1,2,4-triazol-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 622.52 g/mol, XLogP of 4.13, 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-[(4-methyl-1,2,4-triazol-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 152733513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).