2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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

C57H54N4O10 — CID 5036103

IUPAC2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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#CC4=CCCCC4)ccc31)C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C57H54N4O10/c1-67-31-32-68-56(66)60-45-25-19-38(18-17-37-11-5-2-6-12-37)33-44(45)57(55(60)65)48(53(63)59-29-27-58(28-30-59)35-39-20-26-46-47(34-39)70-36-69-46)50-54(64)71-51(41-15-9-4-10-16-41)49(40-13-7-3-8-14-40)61(50)52(57)42-21-23-43(62)24-22-42/h3-4,7-11,13-16,19-26,33-34,48-52,62H,2,5-6,12,27-32,35-36H2,1H3
InChIKeyMMSXSSNNWLSQGD-UHFFFAOYSA-N
MW955.08 g/mol
LogP7.77
Rot. Bonds9

About 2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 5036103) has the molecular formula C57H54N4O10 and a molecular weight of 955.08 g/mol. Its IUPAC name is 2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 CID5036103
Molecular FormulaC57H54N4O10
Molecular Weight955.08 g/mol
Exact Mass954.38
IUPAC Name2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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#CC4=CCCCC4)ccc31)C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C57H54N4O10/c1-67-31-32-68-56(66)60-45-25-19-38(18-17-37-11-5-2-6-12-37)33-44(45)57(55(60)65)48(53(63)59-29-27-58(28-30-59)35-39-20-26-46-47(34-39)70-36-69-46)50-54(64)71-51(41-15-9-4-10-16-41)49(40-13-7-3-8-14-40)61(50)52(57)42-21-23-43(62)24-22-42/h3-4,7-11,13-16,19-26,33-34,48-52,62H,2,5-6,12,27-32,35-36H2,1H3
InChIKeyMMSXSSNNWLSQGD-UHFFFAOYSA-N
XLogP7.77
TPSA147.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.08
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 5036103) is 2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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#CC4=CCCCC4)ccc31)C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1.
What is the InChIKey of 2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 MMSXSSNNWLSQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N4O10/c1-67-31-32-68-56(66)60-45-25-19-38(18-17-37-11-5-2-6-12-37)33-44(45)57(55(60)65)48(53(63)59-29-27-58(28-30-59)35-39-20-26-46-47(34-39)70-36-69-46)50-54(64)71-51(41-15-9-4-10-16-41)49(40-13-7-3-8-14-40)61(50)52(57)42-21-23-43(62)24-22-42/h3-4,7-11,13-16,19-26,33-34,48-52,62H,2,5-6,12,27-32,35-36H2,1H3.
What are the key properties of 2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 955.08 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-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 5036103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).