2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C55H54N6O9 — CID 6731627

IUPAC2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)N1CCN(c3ncccn3)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1
InChIInChI=1S/C55H54N6O9/c1-67-33-34-69-54(66)60-44-24-23-38(22-21-37-13-5-2-6-14-37)35-43(44)55(52(60)65)45(50(63)58-27-29-59(30-28-58)53-56-25-12-26-57-53)47-51(64)70-48(40-17-9-4-10-18-40)46(39-15-7-3-8-16-39)61(47)49(55)41-19-11-20-42(36-41)68-32-31-62/h3-4,7-13,15-20,23-26,35-36,45-49,62H,2,5-6,14,27-34H2,1H3/t45-,46-,47-,48+,49+,55-/m0/s1
InChIKeyDOUSGNCOSRVKLI-OOVPIAIMSA-N
MW943.07 g/mol
LogP6.50
Rot. Bonds11

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731627) has the molecular formula C55H54N6O9 and a molecular weight of 943.07 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6731627
Molecular FormulaC55H54N6O9
Molecular Weight943.07 g/mol
Exact Mass942.40
IUPAC Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)N1CCN(c3ncccn3)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1
InChIInChI=1S/C55H54N6O9/c1-67-33-34-69-54(66)60-44-24-23-38(22-21-37-13-5-2-6-14-37)35-43(44)55(52(60)65)45(50(63)58-27-29-59(30-28-58)53-56-25-12-26-57-53)47-51(64)70-48(40-17-9-4-10-18-40)46(39-15-7-3-8-16-39)61(47)49(55)41-19-11-20-42(36-41)68-32-31-62/h3-4,7-13,15-20,23-26,35-36,45-49,62H,2,5-6,14,27-34H2,1H3/t45-,46-,47-,48+,49+,55-/m0/s1
InChIKeyDOUSGNCOSRVKLI-OOVPIAIMSA-N
XLogP6.50
TPSA164.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731627) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)N1CCN(c3ncccn3)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1.
What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is DOUSGNCOSRVKLI-OOVPIAIMSA-N. The full InChI is InChI=1S/C55H54N6O9/c1-67-33-34-69-54(66)60-44-24-23-38(22-21-37-13-5-2-6-14-37)35-43(44)55(52(60)65)45(50(63)58-27-29-59(30-28-58)53-56-25-12-26-57-53)47-51(64)70-48(40-17-9-4-10-18-40)46(39-15-7-3-8-16-39)61(47)49(55)41-19-11-20-42(36-41)68-32-31-62/h3-4,7-13,15-20,23-26,35-36,45-49,62H,2,5-6,14,27-34H2,1H3/t45-,46-,47-,48+,49+,55-/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 943.07 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).