2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C58H53N7O10 — CID 6730421

IUPAC2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C58H53N7O10/c1-71-34-35-74-57(70)64-47-26-21-38(12-11-27-63-48-20-9-8-19-46(48)60-61-63)36-45(47)58(56(64)69)49(54(67)59-42-22-24-43(25-23-42)62-28-31-72-32-29-62)51-55(68)75-52(40-15-6-3-7-16-40)50(39-13-4-2-5-14-39)65(51)53(58)41-17-10-18-44(37-41)73-33-30-66/h2-10,13-26,36-37,49-53,66H,27-35H2,1H3,(H,59,67)/t49-,50-,51-,52+,53+,58-/m1/s1
InChIKeyZDEOPSDKOSFDJE-NGSOLYAPSA-N
MW1008.10 g/mol
LogP6.78
Rot. Bonds13

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 6730421) has the molecular formula C58H53N7O10 and a molecular weight of 1008.10 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 CID6730421
Molecular FormulaC58H53N7O10
Molecular Weight1008.10 g/mol
Exact Mass1007.39
IUPAC Name2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C58H53N7O10/c1-71-34-35-74-57(70)64-47-26-21-38(12-11-27-63-48-20-9-8-19-46(48)60-61-63)36-45(47)58(56(64)69)49(54(67)59-42-22-24-43(25-23-42)62-28-31-72-32-29-62)51-55(68)75-52(40-15-6-3-7-16-40)50(39-13-4-2-5-14-39)65(51)53(58)41-17-10-18-44(37-41)73-33-30-66/h2-10,13-26,36-37,49-53,66H,27-35H2,1H3,(H,59,67)/t49-,50-,51-,52+,53+,58-/m1/s1
InChIKeyZDEOPSDKOSFDJE-NGSOLYAPSA-N
XLogP6.78
TPSA187.12 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.10
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 6730421) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 ZDEOPSDKOSFDJE-NGSOLYAPSA-N. The full InChI is InChI=1S/C58H53N7O10/c1-71-34-35-74-57(70)64-47-26-21-38(12-11-27-63-48-20-9-8-19-46(48)60-61-63)36-45(47)58(56(64)69)49(54(67)59-42-22-24-43(25-23-42)62-28-31-72-32-29-62)51-55(68)75-52(40-15-6-3-7-16-40)50(39-13-4-2-5-14-39)65(51)53(58)41-17-10-18-44(37-41)73-33-30-66/h2-10,13-26,36-37,49-53,66H,27-35H2,1H3,(H,59,67)/t49-,50-,51-,52+,53+,58-/m1/s1.
What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 1008.10 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 6730421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).