(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

C65H58N8O9 — CID 6731337

About (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 6731337) has the molecular formula C65H58N8O9 and a molecular weight of 1095.23 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• PubChem CID: 6731337
• Molecular Formula: C65H58N8O9
• Molecular Weight: 1095.23 g/mol
• Exact Mass: 1094.43
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1
• InChI: InChI=1S/C65H58N8O9/c1-42(45-15-5-2-6-16-45)66-64(78)72-52-29-23-43(14-13-31-71-53-22-12-11-21-51(53)67-68-71)38-50(52)65(63(72)77)56(61(75)70-34-32-69(33-35-70)40-44-24-30-54-55(39-44)81-41-80-54)58-62(76)82-59(47-19-9-4-10-20-47)57(46-17-7-3-8-18-46)73(58)60(65)48-25-27-49(28-26-48)79-37-36-74/h2-12,15-30,38-39,42,56-60,74H,31-37,40-41H2,1H3,(H,66,78)/t42-,56+,57+,58+,59-,60-,65+/m1/s1
• InChIKey: SSAGEVSGYNFVAY-NKYPGTLWSA-N
• XLogP: 8.06
• TPSA: 181.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.23
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 6731337) is (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The InChIKey is SSAGEVSGYNFVAY-NKYPGTLWSA-N. The full InChI is InChI=1S/C65H58N8O9/c1-42(45-15-5-2-6-16-45)66-64(78)72-52-29-23-43(14-13-31-71-53-22-12-11-21-51(53)67-68-71)38-50(52)65(63(72)77)56(61(75)70-34-32-69(33-35-70)40-44-24-30-54-55(39-44)81-41-80-54)58-62(76)82-59(47-19-9-4-10-20-47)57(46-17-7-3-8-18-46)73(58)60(65)48-25-27-49(28-26-48)79-37-36-74/h2-12,15-30,38-39,42,56-60,74H,31-37,40-41H2,1H3,(H,66,78)/t42-,56+,57+,58+,59-,60-,65+/m1/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 1095.23 g/mol, XLogP of 8.06, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 6731337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).