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

C42H46N6O7 — CID 162424111

IUPACcis-(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
SMILESCOc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(C#N)ccc(OCc4cn(C(C)C)nn4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C42H46N6O7/c1-26(2)48-22-30(44-45-48)25-54-37-16-14-27(20-43)32-17-18-47(36(39(32)37)23-46-21-28-9-5-6-10-33(28)40(46)49)41(50)34-11-7-8-12-35(34)42(51)55-24-29-13-15-31(52-3)19-38(29)53-4/h5-6,9-10,13-16,19,22,26,34-36H,7-8,11-12,17-18,21,23-25H2,1-4H3/t34-,35+,36-/m1/s1
InChIKeyTZQRGKBVRMIBPD-ZTJXOPACSA-N
MW746.87 g/mol
LogP5.96
Rot. Bonds12

About 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

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 (PubChem CID 162424111) has the molecular formula C42H46N6O7 and a molecular weight of 746.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID162424111
Molecular FormulaC42H46N6O7
Molecular Weight746.87 g/mol
Exact Mass746.34
IUPAC Namecis-(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
SMILESCOc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(C#N)ccc(OCc4cn(C(C)C)nn4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C42H46N6O7/c1-26(2)48-22-30(44-45-48)25-54-37-16-14-27(20-43)32-17-18-47(36(39(32)37)23-46-21-28-9-5-6-10-33(28)40(46)49)41(50)34-11-7-8-12-35(34)42(51)55-24-29-13-15-31(52-3)19-38(29)53-4/h5-6,9-10,13-16,19,22,26,34-36H,7-8,11-12,17-18,21,23-25H2,1-4H3/t34-,35+,36-/m1/s1
InChIKeyTZQRGKBVRMIBPD-ZTJXOPACSA-N
XLogP5.96
TPSA149.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(C#N)ccc(OCc4cn(C(C)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-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?
The InChIKey is TZQRGKBVRMIBPD-ZTJXOPACSA-N. The full InChI is InChI=1S/C42H46N6O7/c1-26(2)48-22-30(44-45-48)25-54-37-16-14-27(20-43)32-17-18-47(36(39(32)37)23-46-21-28-9-5-6-10-33(28)40(46)49)41(50)34-11-7-8-12-35(34)42(51)55-24-29-13-15-31(52-3)19-38(29)53-4/h5-6,9-10,13-16,19,22,26,34-36H,7-8,11-12,17-18,21,23-25H2,1-4H3/t34-,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 746.87 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162424111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).