cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

C40H44BrN5O7 — CID 162424103

IUPACcis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(OC(C)c4cn(C)nn4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C40H44BrN5O7/c1-24(33-21-44(2)43-42-33)53-35-16-15-32(41)31-17-18-46(34(37(31)35)22-45-20-25-9-5-6-10-28(25)38(45)47)39(48)29-11-7-8-12-30(29)40(49)52-23-26-13-14-27(50-3)19-36(26)51-4/h5-6,9-10,13-16,19,21,24,29-30,34H,7-8,11-12,17-18,20,22-23H2,1-4H3/t24?,29-,30+,34-/m1/s1
InChIKeySWNFUJDDURMQDF-MFENIZDNSA-N
MW786.72 g/mol
LogP6.37
Rot. Bonds11

About cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (PubChem CID 162424103) has the molecular formula C40H44BrN5O7 and a molecular weight of 786.72 g/mol. Its IUPAC name is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
PubChem CID162424103
Molecular FormulaC40H44BrN5O7
Molecular Weight786.72 g/mol
Exact Mass785.24
IUPAC Namecis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(OC(C)c4cn(C)nn4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C40H44BrN5O7/c1-24(33-21-44(2)43-42-33)53-35-16-15-32(41)31-17-18-46(34(37(31)35)22-45-20-25-9-5-6-10-28(25)38(45)47)39(48)29-11-7-8-12-30(29)40(49)52-23-26-13-14-27(50-3)19-36(26)51-4/h5-6,9-10,13-16,19,21,24,29-30,34H,7-8,11-12,17-18,20,22-23H2,1-4H3/t24?,29-,30+,34-/m1/s1
InChIKeySWNFUJDDURMQDF-MFENIZDNSA-N
XLogP6.37
TPSA125.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.72
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598646
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-bromo-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 170244918
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 170098932
(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598660
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-cyano-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 162424111
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 170244942
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 162424091
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
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 162424123
2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
CID 175927807
(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598499
(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598465

Frequently Asked Questions

What is the IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (CID 162424103) is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is COc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(OC(C)c4cn(C)nn4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1.
What is the InChIKey of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is SWNFUJDDURMQDF-MFENIZDNSA-N. The full InChI is InChI=1S/C40H44BrN5O7/c1-24(33-21-44(2)43-42-33)53-35-16-15-32(41)31-17-18-46(34(37(31)35)22-45-20-25-9-5-6-10-28(25)38(45)47)39(48)29-11-7-8-12-30(29)40(49)52-23-26-13-14-27(50-3)19-36(26)51-4/h5-6,9-10,13-16,19,21,24,29-30,34H,7-8,11-12,17-18,20,22-23H2,1-4H3/t24?,29-,30+,34-/m1/s1.
What are the key properties of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 786.72 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 162424103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).