(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C52H45N3O8 — CID 6729032

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C52H45N3O8/c1-61-39-24-19-33(20-25-39)17-18-34-21-28-42-41(31-34)52(51(60)54-42)44(49(58)53-32-43(57)35-11-5-2-6-12-35)46-50(59)63-47(37-15-9-4-10-16-37)45(36-13-7-3-8-14-36)55(46)48(52)38-22-26-40(27-23-38)62-30-29-56/h2-16,19-28,31,43-48,56-57H,29-30,32H2,1H3,(H,53,58)(H,54,60)/t43-,44+,45+,46+,47-,48-,52+/m0/s1
InChIKeySDGUGPQBQVHZEG-UXCPZSNJSA-N
MW839.95 g/mol
LogP6.59
Rot. Bonds11

About (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729032) has the molecular formula C52H45N3O8 and a molecular weight of 839.95 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

Compound Name(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
PubChem CID6729032
Molecular FormulaC52H45N3O8
Molecular Weight839.95 g/mol
Exact Mass839.32
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C52H45N3O8/c1-61-39-24-19-33(20-25-39)17-18-34-21-28-42-41(31-34)52(51(60)54-42)44(49(58)53-32-43(57)35-11-5-2-6-12-35)46-50(59)63-47(37-15-9-4-10-16-37)45(36-13-7-3-8-14-36)55(46)48(52)38-22-26-40(27-23-38)62-30-29-56/h2-16,19-28,31,43-48,56-57H,29-30,32H2,1H3,(H,53,58)(H,54,60)/t43-,44+,45+,46+,47-,48-,52+/m0/s1
InChIKeySDGUGPQBQVHZEG-UXCPZSNJSA-N
XLogP6.59
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729032) is (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.
What is the SMILES notation for (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The InChIKey is SDGUGPQBQVHZEG-UXCPZSNJSA-N. The full InChI is InChI=1S/C52H45N3O8/c1-61-39-24-19-33(20-25-39)17-18-34-21-28-42-41(31-34)52(51(60)54-42)44(49(58)53-32-43(57)35-11-5-2-6-12-35)46-50(59)63-47(37-15-9-4-10-16-37)45(36-13-7-3-8-14-36)55(46)48(52)38-22-26-40(27-23-38)62-30-29-56/h2-16,19-28,31,43-48,56-57H,29-30,32H2,1H3,(H,53,58)(H,54,60)/t43-,44+,45+,46+,47-,48-,52+/m0/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 839.95 g/mol, XLogP of 6.59, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).