(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C47H47N3O7 — CID 6729513

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729513) has the molecular formula C47H47N3O7 and a molecular weight of 765.91 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 6729513
• Molecular Formula: C47H47N3O7
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.34
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2cccc(OCCO)c2)[C@@]12C(=O)Nc1ccc(C#CC3(O)CCCCCC3)cc12
• InChI: InChI=1S/C47H47N3O7/c1-2-26-48-43(52)38-40-44(53)57-41(33-16-9-6-10-17-33)39(32-14-7-5-8-15-32)50(40)42(34-18-13-19-35(30-34)56-28-27-51)47(38)36-29-31(20-21-37(36)49-45(47)54)22-25-46(55)23-11-3-4-12-24-46/h2,5-10,13-21,29-30,38-42,51,55H,1,3-4,11-12,23-24,26-28H2,(H,48,52)(H,49,54)/t38-,39-,40-,41+,42+,47-/m0/s1
• InChIKey: XSZDLPDNFQIRNX-AEWJWUJOSA-N
• XLogP: 6.07
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729513) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2cccc(OCCO)c2)[C@@]12C(=O)Nc1ccc(C#CC3(O)CCCCCC3)cc12.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is XSZDLPDNFQIRNX-AEWJWUJOSA-N. The full InChI is InChI=1S/C47H47N3O7/c1-2-26-48-43(52)38-40-44(53)57-41(33-16-9-6-10-17-33)39(32-14-7-5-8-15-32)50(40)42(34-18-13-19-35(30-34)56-28-27-51)47(38)36-29-31(20-21-37(36)49-45(47)54)22-25-46(55)23-11-3-4-12-24-46/h2,5-10,13-21,29-30,38-42,51,55H,1,3-4,11-12,23-24,26-28H2,(H,48,52)(H,49,54)/t38-,39-,40-,41+,42+,47-/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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 765.91 g/mol, XLogP of 6.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).