(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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

C51H55N3O7 — CID 6729075

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12
InChIInChI=1S/C51H55N3O7/c55-32-33-60-39-23-21-38(22-24-39)46-51(40-34-35(20-25-41(40)52-49(51)58)26-29-50(59)27-12-2-3-13-28-50)42(47(56)53-30-14-4-1-5-15-31-53)44-48(57)61-45(37-18-10-7-11-19-37)43(54(44)46)36-16-8-6-9-17-36/h6-11,16-25,34,42-46,55,59H,1-5,12-15,27-28,30-33H2,(H,52,58)/t42-,43-,44-,45+,46+,51-/m1/s1
InChIKeyQUFQQVZOEGMBEO-XROHWGENSA-N
MW822.01 g/mol
LogP7.56
Rot. Bonds7

About (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 6729075) has the molecular formula C51H55N3O7 and a molecular weight of 822.01 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 CID6729075
Molecular FormulaC51H55N3O7
Molecular Weight822.01 g/mol
Exact Mass821.40
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12
InChIInChI=1S/C51H55N3O7/c55-32-33-60-39-23-21-38(22-24-39)46-51(40-34-35(20-25-41(40)52-49(51)58)26-29-50(59)27-12-2-3-13-28-50)42(47(56)53-30-14-4-1-5-15-31-53)44-48(57)61-45(37-18-10-7-11-19-37)43(54(44)46)36-16-8-6-9-17-36/h6-11,16-25,34,42-46,55,59H,1-5,12-15,27-28,30-33H2,(H,52,58)/t42-,43-,44-,45+,46+,51-/m1/s1
InChIKeyQUFQQVZOEGMBEO-XROHWGENSA-N
XLogP7.56
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 6729075) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 QUFQQVZOEGMBEO-XROHWGENSA-N. The full InChI is InChI=1S/C51H55N3O7/c55-32-33-60-39-23-21-38(22-24-39)46-51(40-34-35(20-25-41(40)52-49(51)58)26-29-50(59)27-12-2-3-13-28-50)42(47(56)53-30-14-4-1-5-15-31-53)44-48(57)61-45(37-18-10-7-11-19-37)43(54(44)46)36-16-8-6-9-17-36/h6-11,16-25,34,42-46,55,59H,1-5,12-15,27-28,30-33H2,(H,52,58)/t42-,43-,44-,45+,46+,51-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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?
(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 822.01 g/mol, XLogP of 7.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)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 6729075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).