cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C35H36BrN5O6 — CID 170245026

IUPACcis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(COc2ccc(Br)c3c2C(CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)cc2nnn(C)c12
InChIInChI=1S/C35H36BrN5O6/c1-39-32-27(37-38-39)15-20(16-30(32)46-2)19-47-29-12-11-26(36)25-13-14-41(34(43)23-9-5-6-10-24(23)35(44)45)28(31(25)29)18-40-17-21-7-3-4-8-22(21)33(40)42/h3-4,7-8,11-12,15-16,23-24,28H,5-6,9-10,13-14,17-19H2,1-2H3,(H,44,45)/t23-,24+,28?/m1/s1
InChIKeyYRYSHRZGQLAAOC-TYZCMFQESA-N
MW702.61 g/mol
LogP5.29
Rot. Bonds8

About cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170245026) has the molecular formula C35H36BrN5O6 and a molecular weight of 702.61 g/mol. Its IUPAC name is cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170245026
Molecular FormulaC35H36BrN5O6
Molecular Weight702.61 g/mol
Exact Mass701.18
IUPAC Namecis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(COc2ccc(Br)c3c2C(CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)cc2nnn(C)c12
InChIInChI=1S/C35H36BrN5O6/c1-39-32-27(37-38-39)15-20(16-30(32)46-2)19-47-29-12-11-26(36)25-13-14-41(34(43)23-9-5-6-10-24(23)35(44)45)28(31(25)29)18-40-17-21-7-3-4-8-22(21)33(40)42/h3-4,7-8,11-12,15-16,23-24,28H,5-6,9-10,13-14,17-19H2,1-2H3,(H,44,45)/t23-,24+,28?/m1/s1
InChIKeyYRYSHRZGQLAAOC-TYZCMFQESA-N
XLogP5.29
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170245026) is cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is COc1cc(COc2ccc(Br)c3c2C(CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)cc2nnn(C)c12.
What is the InChIKey of cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is YRYSHRZGQLAAOC-TYZCMFQESA-N. The full InChI is InChI=1S/C35H36BrN5O6/c1-39-32-27(37-38-39)15-20(16-30(32)46-2)19-47-29-12-11-26(36)25-13-14-41(34(43)23-9-5-6-10-24(23)35(44)45)28(31(25)29)18-40-17-21-7-3-4-8-22(21)33(40)42/h3-4,7-8,11-12,15-16,23-24,28H,5-6,9-10,13-14,17-19H2,1-2H3,(H,44,45)/t23-,24+,28?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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 702.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[5-bromo-8-[(7-methoxy-1-methylbenzotriazol-5-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 170245026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).