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

C55H55N3O9 — CID 6729258

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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](c3ccccc3OCCO)[C@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2
InChIInChI=1S/C55H55N3O9/c1-64-44-32-38-24-28-57(34-39(38)33-45(44)65-2)51(60)46-48-52(61)67-49(37-17-9-6-10-18-37)47(36-15-7-5-8-16-36)58(48)50(40-19-11-12-20-43(40)66-30-29-59)55(46)41-31-35(21-22-42(41)56-53(55)62)23-27-54(63)25-13-3-4-14-26-54/h5-12,15-22,31-33,46-50,59,63H,3-4,13-14,24-26,28-30,34H2,1-2H3,(H,56,62)/t46-,47-,48-,49+,50+,55-/m1/s1
InChIKeyNPHYJLDMGDCBES-SYYAGSLLSA-N
MW902.06 g/mol
LogP7.37
Rot. Bonds9

About (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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 6729258) has the molecular formula C55H55N3O9 and a molecular weight of 902.06 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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 CID6729258
Molecular FormulaC55H55N3O9
Molecular Weight902.06 g/mol
Exact Mass901.39
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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](c3ccccc3OCCO)[C@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2
InChIInChI=1S/C55H55N3O9/c1-64-44-32-38-24-28-57(34-39(38)33-45(44)65-2)51(60)46-48-52(61)67-49(37-17-9-6-10-18-37)47(36-15-7-5-8-16-36)58(48)50(40-19-11-12-20-43(40)66-30-29-59)55(46)41-31-35(21-22-42(41)56-53(55)62)23-27-54(63)25-13-3-4-14-26-54/h5-12,15-22,31-33,46-50,59,63H,3-4,13-14,24-26,28-30,34H2,1-2H3,(H,56,62)/t46-,47-,48-,49+,50+,55-/m1/s1
InChIKeyNPHYJLDMGDCBES-SYYAGSLLSA-N
XLogP7.37
TPSA147.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.06
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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 6729258) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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](c3ccccc3OCCO)[C@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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 NPHYJLDMGDCBES-SYYAGSLLSA-N. The full InChI is InChI=1S/C55H55N3O9/c1-64-44-32-38-24-28-57(34-39(38)33-45(44)65-2)51(60)46-48-52(61)67-49(37-17-9-6-10-18-37)47(36-15-7-5-8-16-36)58(48)50(40-19-11-12-20-43(40)66-30-29-59)55(46)41-31-35(21-22-42(41)56-53(55)62)23-27-54(63)25-13-3-4-14-26-54/h5-12,15-22,31-33,46-50,59,63H,3-4,13-14,24-26,28-30,34H2,1-2H3,(H,56,62)/t46-,47-,48-,49+,50+,55-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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 902.06 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(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 6729258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).