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

C54H48N4O14 — CID 6731790

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

dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6731790) has the molecular formula C54H48N4O14 and a molecular weight of 976.99 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
• PubChem CID: 6731790
• Molecular Formula: C54H48N4O14
• Molecular Weight: 976.99 g/mol
• Exact Mass: 976.32
• IUPAC Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
• SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
• InChI: InChI=1S/C54H48N4O14/c1-4-28-55-48(60)43-45-51(63)72-46(36-17-9-6-10-18-36)44(35-15-7-5-8-16-35)57(45)47(38-19-11-12-21-42(38)70-30-29-59)54(43)40-31-33(14-13-20-39(49(61)68-2)50(62)69-3)24-27-41(40)56(52(54)64)53(65)71-32-34-22-25-37(26-23-34)58(66)67/h4-12,15-19,21-27,31,39,43-47,59H,1,20,28-30,32H2,2-3H3,(H,55,60)/t43-,44-,45-,46+,47+,54-/m0/s1
• InChIKey: KZSVQJUOPALNDK-FYCVQALASA-N
• XLogP: 5.97
• TPSA: 230.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.99
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6731790) is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

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

The canonical SMILES for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12.

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

The InChIKey is KZSVQJUOPALNDK-FYCVQALASA-N. The full InChI is InChI=1S/C54H48N4O14/c1-4-28-55-48(60)43-45-51(63)72-46(36-17-9-6-10-18-36)44(35-15-7-5-8-16-35)57(45)47(38-19-11-12-21-42(38)70-30-29-59)54(43)40-31-33(14-13-20-39(49(61)68-2)50(62)69-3)24-27-41(40)56(52(54)64)53(65)71-32-34-22-25-37(26-23-34)58(66)67/h4-12,15-19,21-27,31,39,43-47,59H,1,20,28-30,32H2,2-3H3,(H,55,60)/t43-,44-,45-,46+,47+,54-/m0/s1.

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

dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 976.99 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6731790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).