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

C55H52N4O12 — CID 6729591

IUPACdimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC
InChIInChI=1S/C55H52N4O12/c1-66-51(62)39(52(63)67-2)18-11-12-34-20-22-41-40(30-34)55(54(65)56-41)45(50(61)58-26-24-57(25-27-58)32-35-21-23-43-44(31-35)70-33-69-43)47-53(64)71-48(37-15-7-4-8-16-37)46(36-13-5-3-6-14-36)59(47)49(55)38-17-9-10-19-42(38)68-29-28-60/h3-10,13-17,19-23,30-31,39,45-49,60H,18,24-29,32-33H2,1-2H3,(H,56,65)/t45-,46-,47-,48+,49+,55-/m0/s1
InChIKeyYOSJMFHJAUJHQL-OOVPIAIMSA-N
MW961.04 g/mol
LogP5.11
Rot. Bonds12

About dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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 6729591) has the molecular formula C55H52N4O12 and a molecular weight of 961.04 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
PubChem CID6729591
Molecular FormulaC55H52N4O12
Molecular Weight961.04 g/mol
Exact Mass960.36
IUPAC Namedimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC
InChIInChI=1S/C55H52N4O12/c1-66-51(62)39(52(63)67-2)18-11-12-34-20-22-41-40(30-34)55(54(65)56-41)45(50(61)58-26-24-57(25-27-58)32-35-21-23-43-44(31-35)70-33-69-43)47-53(64)71-48(37-15-7-4-8-16-37)46(36-13-5-3-6-14-36)59(47)49(55)38-17-9-10-19-42(38)68-29-28-60/h3-10,13-17,19-23,30-31,39,45-49,60H,18,24-29,32-33H2,1-2H3,(H,56,65)/t45-,46-,47-,48+,49+,55-/m0/s1
InChIKeyYOSJMFHJAUJHQL-OOVPIAIMSA-N
XLogP5.11
TPSA182.71 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.04
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (CID 6729591) is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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 YOSJMFHJAUJHQL-OOVPIAIMSA-N. The full InChI is InChI=1S/C55H52N4O12/c1-66-51(62)39(52(63)67-2)18-11-12-34-20-22-41-40(30-34)55(54(65)56-41)45(50(61)58-26-24-57(25-27-58)32-35-21-23-43-44(31-35)70-33-69-43)47-53(64)71-48(37-15-7-4-8-16-37)46(36-13-5-3-6-14-36)59(47)49(55)38-17-9-10-19-42(38)68-29-28-60/h3-10,13-17,19-23,30-31,39,45-49,60H,18,24-29,32-33H2,1-2H3,(H,56,65)/t45-,46-,47-,48+,49+,55-/m0/s1.
What are the key properties of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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 961.04 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 14 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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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 6729591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).