dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

C46H43N3O10 — CID 6729590

IUPACdimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
InChIInChI=1S/C46H43N3O10/c1-4-24-47-41(51)36-38-44(54)59-39(30-17-9-6-10-18-30)37(29-15-7-5-8-16-29)49(38)40(31-19-11-12-21-35(31)58-26-25-50)46(36)33-27-28(22-23-34(33)48-45(46)55)14-13-20-32(42(52)56-2)43(53)57-3/h4-12,15-19,21-23,27,32,36-40,50H,1,20,24-26H2,2-3H3,(H,47,51)(H,48,55)/t36-,37-,38-,39+,40+,46-/m0/s1
InChIKeyUKEFKMJMFRIXER-YPLGXPHSSA-N
MW797.86 g/mol
LogP4.33
Rot. Bonds12

About dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (PubChem CID 6729590) has the molecular formula C46H43N3O10 and a molecular weight of 797.86 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
PubChem CID6729590
Molecular FormulaC46H43N3O10
Molecular Weight797.86 g/mol
Exact Mass797.29
IUPAC Namedimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
InChIInChI=1S/C46H43N3O10/c1-4-24-47-41(51)36-38-44(54)59-39(30-17-9-6-10-18-30)37(29-15-7-5-8-16-29)49(38)40(31-19-11-12-21-35(31)58-26-25-50)46(36)33-27-28(22-23-34(33)48-45(46)55)14-13-20-32(42(52)56-2)43(53)57-3/h4-12,15-19,21-23,27,32,36-40,50H,1,20,24-26H2,2-3H3,(H,47,51)(H,48,55)/t36-,37-,38-,39+,40+,46-/m0/s1
InChIKeyUKEFKMJMFRIXER-YPLGXPHSSA-N
XLogP4.33
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.86
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate 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 dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (CID 6729590) is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate 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)Nc1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12.
What is the InChIKey of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?
The InChIKey is UKEFKMJMFRIXER-YPLGXPHSSA-N. The full InChI is InChI=1S/C46H43N3O10/c1-4-24-47-41(51)36-38-44(54)59-39(30-17-9-6-10-18-30)37(29-15-7-5-8-16-29)49(38)40(31-19-11-12-21-35(31)58-26-25-50)46(36)33-27-28(22-23-34(33)48-45(46)55)14-13-20-32(42(52)56-2)43(53)57-3/h4-12,15-19,21-23,27,32,36-40,50H,1,20,24-26H2,2-3H3,(H,47,51)(H,48,55)/t36-,37-,38-,39+,40+,46-/m0/s1.
What are the key properties of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?
dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate has a molecular weight of 797.86 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(prop-2-enylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6729590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).