2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C57H50N6O10 — CID 4215229

IUPAC2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C57H50N6O10/c1-69-29-30-72-56(68)62-44-25-20-35(13-12-27-61-45-19-11-10-18-43(45)58-59-61)31-42(44)57(55(62)67)48(53(65)60-28-26-39-32-46(70-2)47(71-3)33-40(39)34-60)50-54(66)73-51(37-16-8-5-9-17-37)49(36-14-6-4-7-15-36)63(50)52(57)38-21-23-41(64)24-22-38/h4-11,14-25,31-33,48-52,64H,26-30,34H2,1-3H3
InChIKeyXASIRRLAJPFYJB-UHFFFAOYSA-N
MW979.06 g/mol
LogP7.24
Rot. Bonds10

About 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 4215229) has the molecular formula C57H50N6O10 and a molecular weight of 979.06 g/mol. Its IUPAC name is 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID4215229
Molecular FormulaC57H50N6O10
Molecular Weight979.06 g/mol
Exact Mass978.36
IUPAC Name2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C57H50N6O10/c1-69-29-30-72-56(68)62-44-25-20-35(13-12-27-61-45-19-11-10-18-43(45)58-59-61)31-42(44)57(55(62)67)48(53(65)60-28-26-39-32-46(70-2)47(71-3)33-40(39)34-60)50-54(66)73-51(37-16-8-5-9-17-37)49(36-14-6-4-7-15-36)63(50)52(57)38-21-23-41(64)24-22-38/h4-11,14-25,31-33,48-52,64H,26-30,34H2,1-3H3
InChIKeyXASIRRLAJPFYJB-UHFFFAOYSA-N
XLogP7.24
TPSA175.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.06
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The IUPAC name of 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 4215229) is 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The canonical SMILES for 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1.
What is the InChIKey of 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is XASIRRLAJPFYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N6O10/c1-69-29-30-72-56(68)62-44-25-20-35(13-12-27-61-45-19-11-10-18-43(45)58-59-61)31-42(44)57(55(62)67)48(53(65)60-28-26-39-32-46(70-2)47(71-3)33-40(39)34-60)50-54(66)73-51(37-16-8-5-9-17-37)49(36-14-6-4-7-15-36)63(50)52(57)38-21-23-41(64)24-22-38/h4-11,14-25,31-33,48-52,64H,26-30,34H2,1-3H3.
What are the key properties of 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 979.06 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 4215229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).