(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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

C47H40N6O6 — CID 6729106

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 6729106) has the molecular formula C47H40N6O6 and a molecular weight of 784.87 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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: 6729106
• Molecular Formula: C47H40N6O6
• Molecular Weight: 784.87 g/mol
• Exact Mass: 784.30
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCn3nnc4ccccc43)cc12
• InChI: InChI=1S/C47H40N6O6/c1-2-25-48-44(55)39-41-45(56)59-42(32-15-7-4-8-16-32)40(31-13-5-3-6-14-31)53(41)43(33-20-22-34(23-21-33)58-28-27-54)47(39)35-29-30(19-24-36(35)49-46(47)57)12-11-26-52-38-18-10-9-17-37(38)50-51-52/h2-10,13-24,29,39-43,54H,1,25-28H2,(H,48,55)(H,49,57)/t39-,40-,41-,42+,43+,47-/m1/s1
• InChIKey: IUNSBIYWXZJJGH-LXWWIJTGSA-N
• XLogP: 5.43
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 6729106) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCn3nnc4ccccc43)cc12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 IUNSBIYWXZJJGH-LXWWIJTGSA-N. The full InChI is InChI=1S/C47H40N6O6/c1-2-25-48-44(55)39-41-45(56)59-42(32-15-7-4-8-16-32)40(31-13-5-3-6-14-31)53(41)43(33-20-22-34(23-21-33)58-28-27-54)47(39)35-29-30(19-24-36(35)49-46(47)57)12-11-26-52-38-18-10-9-17-37(38)50-51-52/h2-10,13-24,29,39-43,54H,1,25-28H2,(H,48,55)(H,49,57)/t39-,40-,41-,42+,43+,47-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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?

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 784.87 g/mol, XLogP of 5.43, 10 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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 6729106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).