(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C50H51N3O6 — CID 6729449

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[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@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCCCCCC1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C50H51N3O6/c54-31-32-58-39-26-24-38(25-27-39)46-50(40-33-35(23-28-41(40)51-49(50)57)22-21-34-15-7-4-8-16-34)42(47(55)52-29-13-2-1-3-14-30-52)44-48(56)59-45(37-19-11-6-12-20-37)43(53(44)46)36-17-9-5-10-18-36/h5-6,9-12,15,17-20,23-28,33,42-46,54H,1-4,7-8,13-14,16,29-32H2,(H,51,57)/t42-,43-,44-,45+,46+,50-/m0/s1
InChIKeyUWJNEXMFWQHPDA-UOGMBTEBSA-N
MW789.97 g/mol
LogP7.97
Rot. Bonds7

About (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 6729449) has the molecular formula C50H51N3O6 and a molecular weight of 789.97 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
PubChem CID6729449
Molecular FormulaC50H51N3O6
Molecular Weight789.97 g/mol
Exact Mass789.38
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[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@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCCCCCC1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C50H51N3O6/c54-31-32-58-39-26-24-38(25-27-39)46-50(40-33-35(23-28-41(40)51-49(50)57)22-21-34-15-7-4-8-16-34)42(47(55)52-29-13-2-1-3-14-30-52)44-48(56)59-45(37-19-11-6-12-20-37)43(53(44)46)36-17-9-5-10-18-36/h5-6,9-12,15,17-20,23-28,33,42-46,54H,1-4,7-8,13-14,16,29-32H2,(H,51,57)/t42-,43-,44-,45+,46+,50-/m0/s1
InChIKeyUWJNEXMFWQHPDA-UOGMBTEBSA-N
XLogP7.97
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.97
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729449) is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[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@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCCCCCC1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The InChIKey is UWJNEXMFWQHPDA-UOGMBTEBSA-N. The full InChI is InChI=1S/C50H51N3O6/c54-31-32-58-39-26-24-38(25-27-39)46-50(40-33-35(23-28-41(40)51-49(50)57)22-21-34-15-7-4-8-16-34)42(47(55)52-29-13-2-1-3-14-30-52)44-48(56)59-45(37-19-11-6-12-20-37)43(53(44)46)36-17-9-5-10-18-36/h5-6,9-12,15,17-20,23-28,33,42-46,54H,1-4,7-8,13-14,16,29-32H2,(H,51,57)/t42-,43-,44-,45+,46+,50-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
(3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[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 789.97 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R,8'S,8'aS)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[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 6729449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).