acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C75H88Cl4N6O18 — CID 159858508

IUPACacetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCC(=O)Cl.COC(=O)[C@H]1c2ccc(OCc3cc(N)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C25H29ClN2O6.C23H27ClN2O5.C2H3ClO/c2*1-15(29)27-18-6-9-21(26)17(12-18)14-33-19-7-8-20-16(13-19)10-11-28(22(20)23(30)32-5)24(31)34-25(2,3)4;1-23(2,3)31-22(28)26-10-9-14-12-17(6-7-18(14)20(26)21(27)29-4)30-13-15-11-16(25)5-8-19(15)24;1-2(3)4/h2*6-9,12-13,22H,10-11,14H2,1-5H3,(H,27,29);5-8,11-12,20H,9-10,13,25H2,1-4H3;1H3/t2*22-;20-;/m111./s1
InChIKeyNQVLWGCTDBSCMX-YDRWACBKSA-N
MW1503.36 g/mol
LogP15.05
Rot. Bonds14

About acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 159858508) has the molecular formula C75H88Cl4N6O18 and a molecular weight of 1503.36 g/mol. Its IUPAC name is acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Nameacetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID159858508
Molecular FormulaC75H88Cl4N6O18
Molecular Weight1503.36 g/mol
Exact Mass1500.49
IUPAC Nameacetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCC(=O)Cl.COC(=O)[C@H]1c2ccc(OCc3cc(N)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C25H29ClN2O6.C23H27ClN2O5.C2H3ClO/c2*1-15(29)27-18-6-9-21(26)17(12-18)14-33-19-7-8-20-16(13-19)10-11-28(22(20)23(30)32-5)24(31)34-25(2,3)4;1-23(2,3)31-22(28)26-10-9-14-12-17(6-7-18(14)20(26)21(27)29-4)30-13-15-11-16(25)5-8-19(15)24;1-2(3)4/h2*6-9,12-13,22H,10-11,14H2,1-5H3,(H,27,29);5-8,11-12,20H,9-10,13,25H2,1-4H3;1H3/t2*22-;20-;/m111./s1
InChIKeyNQVLWGCTDBSCMX-YDRWACBKSA-N
XLogP15.05
TPSA296.50 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.36
LogP ≤ 515.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 1-O-methyl 6-[(3-aminophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chloro-5-nitrophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 159261213
(R)-2-tert-butyl 1-methyl 6-(5-amino-2-chlorobenzyloxy)-3,4-dihydroisoquinoline-1,2(1H)-dicarboxylate
CID 16222232
(R)-2-tert-butyl 1-methyl 6-(5-acetamido-2-chlorobenzyloxy)-3,4-dihydroisoquinoline-1,2(1H)-dicarboxylate
CID 16222233
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 58817353
1-O-methyl 2-O-(2-methylpropyl) 6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500215
1-O-methyl 2-O-(2-methylpropyl) 6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68504445
7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
CID 68583378
2-O-tert-butyl 1-O-methyl 6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69214531
7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
CID 157089308
2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 157248356
bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chloro-5-nitrophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;1,1-dimethylhydrazine
CID 157854248
acetyl acetate;(3-aminophenyl)methanol;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;N-[3-(hydroxymethyl)phenyl]acetamide
CID 159793426

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 159858508) is acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CC(=O)Cl.COC(=O)[C@H]1c2ccc(OCc3cc(N)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is NQVLWGCTDBSCMX-YDRWACBKSA-N. The full InChI is InChI=1S/2C25H29ClN2O6.C23H27ClN2O5.C2H3ClO/c2*1-15(29)27-18-6-9-21(26)17(12-18)14-33-19-7-8-20-16(13-19)10-11-28(22(20)23(30)32-5)24(31)34-25(2,3)4;1-23(2,3)31-22(28)26-10-9-14-12-17(6-7-18(14)20(26)21(27)29-4)30-13-15-11-16(25)5-8-19(15)24;1-2(3)4/h2*6-9,12-13,22H,10-11,14H2,1-5H3,(H,27,29);5-8,11-12,20H,9-10,13,25H2,1-4H3;1H3/t2*22-;20-;/m111./s1.
What are the key properties of acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 1503.36 g/mol, XLogP of 15.05, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;bis(2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate);2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 159858508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).