(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate

C55H52N4O11 — CID 6731213

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate (PubChem CID 6731213) has the molecular formula C55H52N4O11 and a molecular weight of 945.04 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate
• PubChem CID: 6731213
• Molecular Formula: C55H52N4O11
• Molecular Weight: 945.04 g/mol
• Exact Mass: 944.36
• IUPAC Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate
• SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC3(O)CCCCCC3)cc12
• InChI: InChI=1S/C55H52N4O11/c1-2-31-56-50(61)45-47-51(62)70-48(39-15-9-6-10-16-39)46(38-13-7-5-8-14-38)58(47)49(40-20-24-42(25-21-40)68-33-32-60)55(45)43-34-36(27-30-54(65)28-11-3-4-12-29-54)19-26-44(43)57(52(55)63)53(64)69-35-37-17-22-41(23-18-37)59(66)67/h2,5-10,13-26,34,45-49,60,65H,1,3-4,11-12,28-29,31-33,35H2,(H,56,61)/t45-,46-,47-,48+,49+,55-/m0/s1
• InChIKey: TYMSDBQMASHUFW-OOVPIAIMSA-N
• XLogP: 7.71
• TPSA: 198.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.04
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate (CID 6731213) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC3(O)CCCCCC3)cc12.

What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?

The InChIKey is TYMSDBQMASHUFW-OOVPIAIMSA-N. The full InChI is InChI=1S/C55H52N4O11/c1-2-31-56-50(61)45-47-51(62)70-48(39-15-9-6-10-16-39)46(38-13-7-5-8-14-38)58(47)49(40-20-24-42(25-21-40)68-33-32-60)55(45)43-34-36(27-30-54(65)28-11-3-4-12-29-54)19-26-44(43)57(52(55)63)53(64)69-35-37-17-22-41(23-18-37)59(66)67/h2,5-10,13-26,34,45-49,60,65H,1,3-4,11-12,28-29,31-33,35H2,(H,56,61)/t45-,46-,47-,48+,49+,55-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate has a molecular weight of 945.04 g/mol, XLogP of 7.71, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate is sourced from PubChem (CID 6731213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).