dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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 6729070

About dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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 6729070) has the molecular formula C50H46N4O10 and a molecular weight of 862.94 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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: 6729070
• Molecular Formula: C50H46N4O10
• Molecular Weight: 862.94 g/mol
• Exact Mass: 862.32
• IUPAC Name: dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NCCc1ccccn1)C(=O)OC
• InChI: InChI=1S/C50H46N4O10/c1-61-46(57)37(47(58)62-2)18-11-12-31-19-24-39-38(30-31)50(49(60)53-39)40(45(56)52-27-25-35-17-9-10-26-51-35)42-48(59)64-43(33-15-7-4-8-16-33)41(32-13-5-3-6-14-32)54(42)44(50)34-20-22-36(23-21-34)63-29-28-55/h3-10,13-17,19-24,26,30,37,40-44,55H,18,25,27-29H2,1-2H3,(H,52,56)(H,53,60)/t40-,41-,42-,43+,44+,50-/m1/s1
• InChIKey: ZVIMIENQOUWKOE-OJWWOZJMSA-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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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 6729070) is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NCCc1ccccn1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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 ZVIMIENQOUWKOE-OJWWOZJMSA-N. The full InChI is InChI=1S/C50H46N4O10/c1-61-46(57)37(47(58)62-2)18-11-12-31-19-24-39-38(30-31)50(49(60)53-39)40(45(56)52-27-25-35-17-9-10-26-51-35)42-48(59)64-43(33-15-7-4-8-16-33)41(32-13-5-3-6-14-32)54(42)44(50)34-20-22-36(23-21-34)63-29-28-55/h3-10,13-17,19-24,26,30,37,40-44,55H,18,25,27-29H2,1-2H3,(H,52,56)(H,53,60)/t40-,41-,42-,43+,44+,50-/m1/s1.

What are the key properties of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(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 6729070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).