2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C47H51NO7 — CID 142598627

IUPAC2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OCc3ccccc3)c(C[C@H](CCOCc3ccccc3)c3ccc(OCc4ccccc4)cc3)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C47H51NO7/c1-47(2,3)55-46(50)48-30-41-27-40(44(54-33-36-18-12-7-13-19-36)29-39(41)28-43(48)45(49)51-4)26-38(24-25-52-31-34-14-8-5-9-15-34)37-20-22-42(23-21-37)53-32-35-16-10-6-11-17-35/h5-23,27,29,38,43H,24-26,28,30-33H2,1-4H3/t38-,43-/m0/s1
InChIKeyZFLUKPXMJGDNOQ-SEAIMCLSSA-N
MW741.93 g/mol
LogP9.61
Rot. Bonds15

About 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 142598627) has the molecular formula C47H51NO7 and a molecular weight of 741.93 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID142598627
Molecular FormulaC47H51NO7
Molecular Weight741.93 g/mol
Exact Mass741.37
IUPAC Name2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OCc3ccccc3)c(C[C@H](CCOCc3ccccc3)c3ccc(OCc4ccccc4)cc3)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C47H51NO7/c1-47(2,3)55-46(50)48-30-41-27-40(44(54-33-36-18-12-7-13-19-36)29-39(41)28-43(48)45(49)51-4)26-38(24-25-52-31-34-14-8-5-9-15-34)37-20-22-42(23-21-37)53-32-35-16-10-6-11-17-35/h5-23,27,29,38,43H,24-26,28,30-33H2,1-4H3/t38-,43-/m0/s1
InChIKeyZFLUKPXMJGDNOQ-SEAIMCLSSA-N
XLogP9.61
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid
CID 9937291
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 9892451
2-Diphenylacetyl-6-phenoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 9804437
2-Diphenylacetyl-5-(4-methoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10368357
2-Diphenylacetyl-5-(4-methoxy-phenyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10435148
potassium;(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 23683656
2-Diphenylacetyl-5-(4-methoxy-3-methyl-phenyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10413312
2-Diphenylacetyl-5-(4-methoxy-3-methyl-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 11755896
methyl (E)-3-[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate
CID 23731271
PD-1/PD-L1-IN-27
CID 163322388
2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-(2-oxochromen-4-yl)oxyphenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 168286732
2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxyphenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 168295226

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 142598627) is 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is COC(=O)[C@@H]1Cc2cc(OCc3ccccc3)c(C[C@H](CCOCc3ccccc3)c3ccc(OCc4ccccc4)cc3)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is ZFLUKPXMJGDNOQ-SEAIMCLSSA-N. The full InChI is InChI=1S/C47H51NO7/c1-47(2,3)55-46(50)48-30-41-27-40(44(54-33-36-18-12-7-13-19-36)29-39(41)28-43(48)45(49)51-4)26-38(24-25-52-31-34-14-8-5-9-15-34)37-20-22-42(23-21-37)53-32-35-16-10-6-11-17-35/h5-23,27,29,38,43H,24-26,28,30-33H2,1-4H3/t38-,43-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 741.93 g/mol, XLogP of 9.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (3S)-6-phenylmethoxy-7-[(2R)-4-phenylmethoxy-2-(4-phenylmethoxyphenyl)butyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 142598627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).