dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

C50H46N4O10 — CID 6729510

About dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (PubChem CID 6729510) has the molecular formula C50H46N4O10 and a molecular weight of 862.94 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• PubChem CID: 6729510
• Molecular Formula: C50H46N4O10
• Molecular Weight: 862.94 g/mol
• Exact Mass: 862.32
• IUPAC Name: dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• SMILES: COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)NCCc2ccccn2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1)C(=O)OC
• InChI: InChI=1S/C50H46N4O10/c1-61-46(57)37(47(58)62-2)21-11-13-31-22-23-39-38(29-31)50(49(60)53-39)40(45(56)52-26-24-35-19-9-10-25-51-35)42-48(59)64-43(33-16-7-4-8-17-33)41(32-14-5-3-6-15-32)54(42)44(50)34-18-12-20-36(30-34)63-28-27-55/h3-10,12,14-20,22-23,25,29-30,37,40-44,55H,21,24,26-28H2,1-2H3,(H,52,56)(H,53,60)/t40-,41-,42-,43+,44+,50-/m0/s1
• InChIKey: WPCXMHAARACKFS-BFNUOTARSA-N
• XLogP: 4.79
• TPSA: 182.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.94
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (CID 6729510) is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)NCCc2ccccn2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1cccc(OCCO)c1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The InChIKey is WPCXMHAARACKFS-BFNUOTARSA-N. The full InChI is InChI=1S/C50H46N4O10/c1-61-46(57)37(47(58)62-2)21-11-13-31-22-23-39-38(29-31)50(49(60)53-39)40(45(56)52-26-24-35-19-9-10-25-51-35)42-48(59)64-43(33-16-7-4-8-17-33)41(32-14-5-3-6-15-32)54(42)44(50)34-18-12-20-36(30-34)63-28-27-55/h3-10,12,14-20,22-23,25,29-30,37,40-44,55H,21,24,26-28H2,1-2H3,(H,52,56)(H,53,60)/t40-,41-,42-,43+,44+,50-/m0/s1.

What are the key properties of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate has a molecular weight of 862.94 g/mol, XLogP of 4.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(2-pyridin-2-ylethylcarbamoyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6729510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).