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

C59H54N6O11 — CID 3580121

IUPAC2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-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)N1C2c1ccccc1OCCO
InChIInChI=1S/C59H54N6O11/c1-71-31-32-75-58(70)64-45-25-24-37(15-14-27-63-46-22-12-11-21-44(46)60-61-63)33-43(45)59(57(64)69)50(55(67)62-28-26-40-34-48(72-2)49(73-3)35-41(40)36-62)52-56(68)76-53(39-18-8-5-9-19-39)51(38-16-6-4-7-17-38)65(52)54(59)42-20-10-13-23-47(42)74-30-29-66/h4-13,16-25,33-35,50-54,66H,26-32,36H2,1-3H3
InChIKeyZNTJZJBNSRZJGE-UHFFFAOYSA-N
MW1023.11 g/mol
LogP6.90
Rot. Bonds13

About 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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 3580121) has the molecular formula C59H54N6O11 and a molecular weight of 1023.11 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-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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 CID3580121
Molecular FormulaC59H54N6O11
Molecular Weight1023.11 g/mol
Exact Mass1022.39
IUPAC Name2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-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)N1C2c1ccccc1OCCO
InChIInChI=1S/C59H54N6O11/c1-71-31-32-75-58(70)64-45-25-24-37(15-14-27-63-46-22-12-11-21-44(46)60-61-63)33-43(45)59(57(64)69)50(55(67)62-28-26-40-34-48(72-2)49(73-3)35-41(40)36-62)52-56(68)76-53(39-18-8-5-9-19-39)51(38-16-6-4-7-17-38)65(52)54(59)42-20-10-13-23-47(42)74-30-29-66/h4-13,16-25,33-35,50-54,66H,26-32,36H2,1-3H3
InChIKeyZNTJZJBNSRZJGE-UHFFFAOYSA-N
XLogP6.90
TPSA184.32 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.11
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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 3580121) is 2-methoxyethyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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)N1C2c1ccccc1OCCO.
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-[2-(2-hydroxyethoxy)phenyl]-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 ZNTJZJBNSRZJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N6O11/c1-71-31-32-75-58(70)64-45-25-24-37(15-14-27-63-46-22-12-11-21-44(46)60-61-63)33-43(45)59(57(64)69)50(55(67)62-28-26-40-34-48(72-2)49(73-3)35-41(40)36-62)52-56(68)76-53(39-18-8-5-9-19-39)51(38-16-6-4-7-17-38)65(52)54(59)42-20-10-13-23-47(42)74-30-29-66/h4-13,16-25,33-35,50-54,66H,26-32,36H2,1-3H3.
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-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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 1023.11 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 15 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-[2-(2-hydroxyethoxy)phenyl]-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 3580121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).