(3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C45H40N6O6 — CID 71182203

IUPAC(3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESO=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12
InChIInChI=1S/C45H40N6O6/c52-27-8-7-10-29-15-20-35-34(28-29)45(43(56)48-35)36(41(54)49-23-25-50(26-24-49)44-46-21-9-22-47-44)38-42(55)57-39(31-13-5-2-6-14-31)37(30-11-3-1-4-12-30)51(38)40(45)32-16-18-33(53)19-17-32/h1-6,9,11-22,28,36-40,52-53H,8,23-27H2,(H,48,56)/t36-,37?,38-,39+,40+,45-/m1/s1
InChIKeyXXELAGMMNXRHEY-ITGJJHPCSA-N
MW760.85 g/mol
LogP4.54
Rot. Bonds6

About (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

(3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 71182203) has the molecular formula C45H40N6O6 and a molecular weight of 760.85 g/mol. Its IUPAC name is (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

Compound Name(3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
PubChem CID71182203
Molecular FormulaC45H40N6O6
Molecular Weight760.85 g/mol
Exact Mass760.30
IUPAC Name(3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESO=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12
InChIInChI=1S/C45H40N6O6/c52-27-8-7-10-29-15-20-35-34(28-29)45(43(56)48-35)36(41(54)49-23-25-50(26-24-49)44-46-21-9-22-47-44)38-42(55)57-39(31-13-5-2-6-14-31)37(30-11-3-1-4-12-30)51(38)40(45)32-16-18-33(53)19-17-32/h1-6,9,11-22,28,36-40,52-53H,8,23-27H2,(H,48,56)/t36-,37?,38-,39+,40+,45-/m1/s1
InChIKeyXXELAGMMNXRHEY-ITGJJHPCSA-N
XLogP4.54
TPSA148.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.85
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The IUPAC name of (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 71182203) is (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.
What is the SMILES notation for (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The canonical SMILES for (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is O=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12.
What is the InChIKey of (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The InChIKey is XXELAGMMNXRHEY-ITGJJHPCSA-N. The full InChI is InChI=1S/C45H40N6O6/c52-27-8-7-10-29-15-20-35-34(28-29)45(43(56)48-35)36(41(54)49-23-25-50(26-24-49)44-46-21-9-22-47-44)38-42(55)57-39(31-13-5-2-6-14-31)37(30-11-3-1-4-12-30)51(38)40(45)32-16-18-33(53)19-17-32/h1-6,9,11-22,28,36-40,52-53H,8,23-27H2,(H,48,56)/t36-,37?,38-,39+,40+,45-/m1/s1.
What are the key properties of (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
(3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 760.85 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 71182203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).