benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate

C33H36F2N2O5Si — CID 154402639

IUPACbenzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate
SMILESCOc1ccc2c(c1)CCN(C(=O)[C@H]1C[C@@H]1CC(=O)OCc1ccccc1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C33H36F2N2O5Si/c1-41-24-10-11-25-21(14-24)12-13-37(30(25)32(39)36-23-17-27(34)31(28(35)18-23)43(2,3)4)33(40)26-15-22(26)16-29(38)42-19-20-8-6-5-7-9-20/h5-11,14,17-18,22,26,30H,12-13,15-16,19H2,1-4H3,(H,36,39)/t22-,26+,30-/m1/s1
InChIKeyYANHXOGGEFDWJN-WHOFMZINSA-N
MW606.74 g/mol
LogP5.35
Rot. Bonds9

About benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate

benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate (PubChem CID 154402639) has the molecular formula C33H36F2N2O5Si and a molecular weight of 606.74 g/mol. Its IUPAC name is benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate
PubChem CID154402639
Molecular FormulaC33H36F2N2O5Si
Molecular Weight606.74 g/mol
Exact Mass606.24
IUPAC Namebenzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate
SMILESCOc1ccc2c(c1)CCN(C(=O)[C@H]1C[C@@H]1CC(=O)OCc1ccccc1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C33H36F2N2O5Si/c1-41-24-10-11-25-21(14-24)12-13-37(30(25)32(39)36-23-17-27(34)31(28(35)18-23)43(2,3)4)33(40)26-15-22(26)16-29(38)42-19-20-8-6-5-7-9-20/h5-11,14,17-18,22,26,30H,12-13,15-16,19H2,1-4H3,(H,36,39)/t22-,26+,30-/m1/s1
InChIKeyYANHXOGGEFDWJN-WHOFMZINSA-N
XLogP5.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate 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 benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate?
The IUPAC name of benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate (CID 154402639) is benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate.
What is the SMILES notation for benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate?
The canonical SMILES for benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate is COc1ccc2c(c1)CCN(C(=O)[C@H]1C[C@@H]1CC(=O)OCc1ccccc1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate?
The InChIKey is YANHXOGGEFDWJN-WHOFMZINSA-N. The full InChI is InChI=1S/C33H36F2N2O5Si/c1-41-24-10-11-25-21(14-24)12-13-37(30(25)32(39)36-23-17-27(34)31(28(35)18-23)43(2,3)4)33(40)26-15-22(26)16-29(38)42-19-20-8-6-5-7-9-20/h5-11,14,17-18,22,26,30H,12-13,15-16,19H2,1-4H3,(H,36,39)/t22-,26+,30-/m1/s1.
What are the key properties of benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate?
benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate has a molecular weight of 606.74 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R,2S)-2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropyl]acetate is sourced from PubChem (CID 154402639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).