(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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

C52H51N3O8 — CID 6729604

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO
InChIInChI=1S/C52H51N3O8/c56-30-31-62-42-23-13-12-22-38(42)47-52(39-32-34(24-25-40(39)54-50(52)60)26-29-51(61)27-14-1-2-15-28-51)43(48(58)53-33-41(57)35-16-6-3-7-17-35)45-49(59)63-46(37-20-10-5-11-21-37)44(55(45)47)36-18-8-4-9-19-36/h3-13,16-25,32,41,43-47,56-57,61H,1-2,14-15,27-28,30-31,33H2,(H,53,58)(H,54,60)/t41-,43-,44-,45-,46+,47+,52-/m0/s1
InChIKeyKTBKVDGUUPWOEU-FRQOMAFPSA-N
MW845.99 g/mol
LogP6.62
Rot. Bonds10

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6729604) has the molecular formula C52H51N3O8 and a molecular weight of 845.99 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 CID6729604
Molecular FormulaC52H51N3O8
Molecular Weight845.99 g/mol
Exact Mass845.37
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO
InChIInChI=1S/C52H51N3O8/c56-30-31-62-42-23-13-12-22-38(42)47-52(39-32-34(24-25-40(39)54-50(52)60)26-29-51(61)27-14-1-2-15-28-51)43(48(58)53-33-41(57)35-16-6-3-7-17-35)45-49(59)63-46(37-20-10-5-11-21-37)44(55(45)47)36-18-8-4-9-19-36/h3-13,16-25,32,41,43-47,56-57,61H,1-2,14-15,27-28,30-31,33H2,(H,53,58)(H,54,60)/t41-,43-,44-,45-,46+,47+,52-/m0/s1
InChIKeyKTBKVDGUUPWOEU-FRQOMAFPSA-N
XLogP6.62
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.99
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6729604) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 KTBKVDGUUPWOEU-FRQOMAFPSA-N. The full InChI is InChI=1S/C52H51N3O8/c56-30-31-62-42-23-13-12-22-38(42)47-52(39-32-34(24-25-40(39)54-50(52)60)26-29-51(61)27-14-1-2-15-28-51)43(48(58)53-33-41(57)35-16-6-3-7-17-35)45-49(59)63-46(37-20-10-5-11-21-37)44(55(45)47)36-18-8-4-9-19-36/h3-13,16-25,32,41,43-47,56-57,61H,1-2,14-15,27-28,30-31,33H2,(H,53,58)(H,54,60)/t41-,43-,44-,45-,46+,47+,52-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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?
(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 845.99 g/mol, XLogP of 6.62, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6729604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).