(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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

C54H51N3O8 — CID 6729104

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(OCCO)cc3)[C@]13C(=O)Nc1ccc(C#CC4=CCCCC4)cc13)CC2
InChIInChI=1S/C54H51N3O8/c1-62-44-31-39-26-27-56(33-40(39)32-45(44)63-2)51(59)46-48-52(60)65-49(37-16-10-5-11-17-37)47(36-14-8-4-9-15-36)57(48)50(38-21-23-41(24-22-38)64-29-28-58)54(46)42-30-35(20-25-43(42)55-53(54)61)19-18-34-12-6-3-7-13-34/h4-5,8-12,14-17,20-25,30-32,46-50,58H,3,6-7,13,26-29,33H2,1-2H3,(H,55,61)/t46-,47-,48-,49+,50+,54-/m1/s1
InChIKeyLVRMHCJGRNIUJL-FXQMPBOHSA-N
MW870.01 g/mol
LogP7.78
Rot. Bonds9

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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 6729104) has the molecular formula C54H51N3O8 and a molecular weight of 870.01 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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 CID6729104
Molecular FormulaC54H51N3O8
Molecular Weight870.01 g/mol
Exact Mass869.37
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(OCCO)cc3)[C@]13C(=O)Nc1ccc(C#CC4=CCCCC4)cc13)CC2
InChIInChI=1S/C54H51N3O8/c1-62-44-31-39-26-27-56(33-40(39)32-45(44)63-2)51(59)46-48-52(60)65-49(37-16-10-5-11-17-37)47(36-14-8-4-9-15-36)57(48)50(38-21-23-41(24-22-38)64-29-28-58)54(46)42-30-35(20-25-43(42)55-53(54)61)19-18-34-12-6-3-7-13-34/h4-5,8-12,14-17,20-25,30-32,46-50,58H,3,6-7,13,26-29,33H2,1-2H3,(H,55,61)/t46-,47-,48-,49+,50+,54-/m1/s1
InChIKeyLVRMHCJGRNIUJL-FXQMPBOHSA-N
XLogP7.78
TPSA126.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.01
LogP ≤ 57.78
H-Bond Donors ≤ 52
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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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 6729104) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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 COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(OCCO)cc3)[C@]13C(=O)Nc1ccc(C#CC4=CCCCC4)cc13)CC2.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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 LVRMHCJGRNIUJL-FXQMPBOHSA-N. The full InChI is InChI=1S/C54H51N3O8/c1-62-44-31-39-26-27-56(33-40(39)32-45(44)63-2)51(59)46-48-52(60)65-49(37-16-10-5-11-17-37)47(36-14-8-4-9-15-36)57(48)50(38-21-23-41(24-22-38)64-29-28-58)54(46)42-30-35(20-25-43(42)55-53(54)61)19-18-34-12-6-3-7-13-34/h4-5,8-12,14-17,20-25,30-32,46-50,58H,3,6-7,13,26-29,33H2,1-2H3,(H,55,61)/t46-,47-,48-,49+,50+,54-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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 870.01 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 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)-5-[2-(cyclohexen-1-yl)ethynyl]-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-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 6729104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).