2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C51H53N3O10 — CID 6730596

IUPAC2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESC=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccccc2OCCO)[C@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3(O)CCCCCC3)cc12
InChIInChI=1S/C51H53N3O10/c1-3-28-52-46(56)41-43-47(57)64-44(36-18-10-7-11-19-36)42(35-16-8-6-9-17-35)54(43)45(37-20-12-13-21-40(37)62-30-29-55)51(41)38-33-34(24-27-50(60)25-14-4-5-15-26-50)22-23-39(38)53(48(51)58)49(59)63-32-31-61-2/h3,6-13,16-23,33,41-45,55,60H,1,4-5,14-15,25-26,28-32H2,2H3,(H,52,56)/t41-,42-,43-,44+,45+,51-/m1/s1
InChIKeyATNFMTXSWYJRAL-QQOOJDNDSA-N
MW868.00 g/mol
LogP6.25
Rot. Bonds12

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6730596) has the molecular formula C51H53N3O10 and a molecular weight of 868.00 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6730596
Molecular FormulaC51H53N3O10
Molecular Weight868.00 g/mol
Exact Mass867.37
IUPAC Name2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESC=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccccc2OCCO)[C@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3(O)CCCCCC3)cc12
InChIInChI=1S/C51H53N3O10/c1-3-28-52-46(56)41-43-47(57)64-44(36-18-10-7-11-19-36)42(35-16-8-6-9-17-35)54(43)45(37-20-12-13-21-40(37)62-30-29-55)51(41)38-33-34(24-27-50(60)25-14-4-5-15-26-50)22-23-39(38)53(48(51)58)49(59)63-32-31-61-2/h3,6-13,16-23,33,41-45,55,60H,1,4-5,14-15,25-26,28-32H2,2H3,(H,52,56)/t41-,42-,43-,44+,45+,51-/m1/s1
InChIKeyATNFMTXSWYJRAL-QQOOJDNDSA-N
XLogP6.25
TPSA164.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.00
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6730596) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccccc2OCCO)[C@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3(O)CCCCCC3)cc12.
What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is ATNFMTXSWYJRAL-QQOOJDNDSA-N. The full InChI is InChI=1S/C51H53N3O10/c1-3-28-52-46(56)41-43-47(57)64-44(36-18-10-7-11-19-36)42(35-16-8-6-9-17-35)54(43)45(37-20-12-13-21-40(37)62-30-29-55)51(41)38-33-34(24-27-50(60)25-14-4-5-15-26-50)22-23-39(38)53(48(51)58)49(59)63-32-31-61-2/h3,6-13,16-23,33,41-45,55,60H,1,4-5,14-15,25-26,28-32H2,2H3,(H,52,56)/t41-,42-,43-,44+,45+,51-/m1/s1.
What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 868.00 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6730596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).