prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

C52H46N4O11 — CID 23947006

IUPACprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C52H46N4O11/c1-2-25-65-49(61)41-44-50(62)67-45(32-13-7-4-8-14-32)43(30-11-5-3-6-12-30)56(44)46(52(41)37-15-9-10-16-38(37)54-51(52)63)33-19-23-35(24-20-33)64-26-27-66-48(60)36-28-39-47(59)53-29-40(58)55(39)42(36)31-17-21-34(57)22-18-31/h2-24,36,39,41-46,57H,1,25-29H2,(H,53,59)(H,54,63)/t36-,39-,41-,42-,43-,44-,45+,46+,52-/m1/s1
InChIKeyYBCCSKCEQDRHDC-PJUNUJLBSA-N
MW902.96 g/mol
LogP5.40
Rot. Bonds12

About prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (PubChem CID 23947006) has the molecular formula C52H46N4O11 and a molecular weight of 902.96 g/mol. Its IUPAC name is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
PubChem CID23947006
Molecular FormulaC52H46N4O11
Molecular Weight902.96 g/mol
Exact Mass902.32
IUPAC Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C52H46N4O11/c1-2-25-65-49(61)41-44-50(62)67-45(32-13-7-4-8-14-32)43(30-11-5-3-6-12-30)56(44)46(52(41)37-15-9-10-16-38(37)54-51(52)63)33-19-23-35(24-20-33)64-26-27-66-48(60)36-28-39-47(59)53-29-40(58)55(39)42(36)31-17-21-34(57)22-18-31/h2-24,36,39,41-46,57H,1,25-29H2,(H,53,59)(H,54,63)/t36-,39-,41-,42-,43-,44-,45+,46+,52-/m1/s1
InChIKeyYBCCSKCEQDRHDC-PJUNUJLBSA-N
XLogP5.40
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.96
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The IUPAC name of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (CID 23947006) is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.
What is the SMILES notation for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The canonical SMILES for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The InChIKey is YBCCSKCEQDRHDC-PJUNUJLBSA-N. The full InChI is InChI=1S/C52H46N4O11/c1-2-25-65-49(61)41-44-50(62)67-45(32-13-7-4-8-14-32)43(30-11-5-3-6-12-30)56(44)46(52(41)37-15-9-10-16-38(37)54-51(52)63)33-19-23-35(24-20-33)64-26-27-66-48(60)36-28-39-47(59)53-29-40(58)55(39)42(36)31-17-21-34(57)22-18-31/h2-24,36,39,41-46,57H,1,25-29H2,(H,53,59)(H,54,63)/t36-,39-,41-,42-,43-,44-,45+,46+,52-/m1/s1.
What are the key properties of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate has a molecular weight of 902.96 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(6S,7R,8aR)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is sourced from PubChem (CID 23947006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).