(3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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

C54H47N7O7 — CID 6729550

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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 6729550) has the molecular formula C54H47N7O7 and a molecular weight of 906.01 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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: 6729550
• Molecular Formula: C54H47N7O7
• Molecular Weight: 906.01 g/mol
• Exact Mass: 905.35
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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
• SMILES: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)[C@]1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)[C@H]2c1cccc(OCCO)c1
• InChI: InChI=1S/C54H47N7O7/c62-29-32-67-41-17-9-16-38(34-41)50-54(42-33-35(20-25-43(42)56-53(54)65)11-10-26-60-45-19-8-7-18-44(45)57-58-60)46(51(63)55-39-21-23-40(24-22-39)59-27-30-66-31-28-59)48-52(64)68-49(37-14-5-2-6-15-37)47(61(48)50)36-12-3-1-4-13-36/h1-9,12-25,33-34,46-50,62H,26-32H2,(H,55,63)(H,56,65)/t46-,47-,48-,49+,50+,54-/m0/s1
• InChIKey: ADZDEDSSXRBCSA-YJFULZIISA-N
• XLogP: 6.60
• TPSA: 160.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.01
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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 6729550) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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)Nc1ccc(N3CCOCC3)cc1)[C@]1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)[C@H]2c1cccc(OCCO)c1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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 ADZDEDSSXRBCSA-YJFULZIISA-N. The full InChI is InChI=1S/C54H47N7O7/c62-29-32-67-41-17-9-16-38(34-41)50-54(42-33-35(20-25-43(42)56-53(54)65)11-10-26-60-45-19-8-7-18-44(45)57-58-60)46(51(63)55-39-21-23-40(24-22-39)59-27-30-66-31-28-59)48-52(64)68-49(37-14-5-2-6-15-37)47(61(48)50)36-12-3-1-4-13-36/h1-9,12-25,33-34,46-50,62H,26-32H2,(H,55,63)(H,56,65)/t46-,47-,48-,49+,50+,54-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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 906.01 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)-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 6729550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).