(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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

C47H44N4O8 — CID 6729745

About (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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 6729745) has the molecular formula C47H44N4O8 and a molecular weight of 792.89 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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: 6729745
• Molecular Formula: C47H44N4O8
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.32
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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
• SMILES: O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3cccc(OCCO)c3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]12
• InChI: InChI=1S/C47H44N4O8/c52-24-25-56-34-15-9-14-33(27-34)43-47(35-16-7-8-17-36(35)48-46(47)55)39(44(53)50-22-20-49(21-23-50)28-30-18-19-37-38(26-30)58-29-57-37)41-45(54)59-42(32-12-5-2-6-13-32)40(51(41)43)31-10-3-1-4-11-31/h1-19,26-27,39-43,52H,20-25,28-29H2,(H,48,55)/t39-,40-,41-,42+,43+,47-/m1/s1
• InChIKey: WRRSTYVKLILTBK-LXWWIJTGSA-N
• XLogP: 5.40
• TPSA: 130.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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 6729745) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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 O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3cccc(OCCO)c3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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 WRRSTYVKLILTBK-LXWWIJTGSA-N. The full InChI is InChI=1S/C47H44N4O8/c52-24-25-56-34-15-9-14-33(27-34)43-47(35-16-7-8-17-36(35)48-46(47)55)39(44(53)50-22-20-49(21-23-50)28-30-18-19-37-38(26-30)58-29-57-37)41-45(54)59-42(32-12-5-2-6-13-32)40(51(41)43)31-10-3-1-4-11-31/h1-19,26-27,39-43,52H,20-25,28-29H2,(H,48,55)/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)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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 792.89 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 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'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(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 6729745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).