methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

C47H56ClF2N5O6Si — CID 156770380

IUPACmethyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O
InChIInChI=1S/C47H56ClF2N5O6Si/c1-45(2,3)62(31-13-9-7-10-14-31,32-15-11-8-12-16-32)61-30-19-21-46(4,44(58)59-6)34(25-30)43(57)55-24-20-33-35(48)17-18-38(60-28-36-41(42(49)50)53(5)52-51-36)40(33)37(55)27-54-29-47(22-23-47)26-39(54)56/h7-18,30,34,37,42H,19-29H2,1-6H3/t30-,34+,37-,46+/m1/s1
InChIKeyVPEPYMCIOVCZHW-IQIBJLMASA-N
MW888.53 g/mol
LogP7.35
Rot. Bonds12

About methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (PubChem CID 156770380) has the molecular formula C47H56ClF2N5O6Si and a molecular weight of 888.53 g/mol. Its IUPAC name is methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
PubChem CID156770380
Molecular FormulaC47H56ClF2N5O6Si
Molecular Weight888.53 g/mol
Exact Mass887.37
IUPAC Namemethyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O
InChIInChI=1S/C47H56ClF2N5O6Si/c1-45(2,3)62(31-13-9-7-10-14-31,32-15-11-8-12-16-32)61-30-19-21-46(4,44(58)59-6)34(25-30)43(57)55-24-20-33-35(48)17-18-38(60-28-36-41(42(49)50)53(5)52-51-36)40(33)37(55)27-54-29-47(22-23-47)26-39(54)56/h7-18,30,34,37,42H,19-29H2,1-6H3/t30-,34+,37-,46+/m1/s1
InChIKeyVPEPYMCIOVCZHW-IQIBJLMASA-N
XLogP7.35
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.53
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (CID 156770380) is methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(C)CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O.
What is the InChIKey of methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is VPEPYMCIOVCZHW-IQIBJLMASA-N. The full InChI is InChI=1S/C47H56ClF2N5O6Si/c1-45(2,3)62(31-13-9-7-10-14-31,32-15-11-8-12-16-32)61-30-19-21-46(4,44(58)59-6)34(25-30)43(57)55-24-20-33-35(48)17-18-38(60-28-36-41(42(49)50)53(5)52-51-36)40(33)37(55)27-54-29-47(22-23-47)26-39(54)56/h7-18,30,34,37,42H,19-29H2,1-6H3/t30-,34+,37-,46+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?
methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 888.53 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 156770380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).