(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C52H48N4O11 — CID 6731233

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731233) has the molecular formula C52H48N4O11 and a molecular weight of 904.97 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6731233
• Molecular Formula: C52H48N4O11
• Molecular Weight: 904.97 g/mol
• Exact Mass: 904.33
• IUPAC Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: NC(=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/C52H48N4O11/c53-47(58)42-44-48(59)67-45(36-13-7-4-8-14-36)43(35-11-5-3-6-12-35)55(44)46(37-18-22-39(23-19-37)65-30-29-57)52(42)40-31-33(25-28-51(62)26-9-1-2-10-27-51)17-24-41(40)54(49(52)60)50(61)66-32-34-15-20-38(21-16-34)56(63)64/h3-8,11-24,31,42-46,57,62H,1-2,9-10,26-27,29-30,32H2,(H2,53,58)/t42-,43-,44-,45+,46+,52-/m0/s1
• InChIKey: HWSJZECDGHSWRS-FNPOHITPSA-N
• XLogP: 6.89
• TPSA: 212.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.97
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731233) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is NC(=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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is HWSJZECDGHSWRS-FNPOHITPSA-N. The full InChI is InChI=1S/C52H48N4O11/c53-47(58)42-44-48(59)67-45(36-13-7-4-8-14-36)43(35-11-5-3-6-12-35)55(44)46(37-18-22-39(23-19-37)65-30-29-57)52(42)40-31-33(25-28-51(62)26-9-1-2-10-27-51)17-24-41(40)54(49(52)60)50(61)66-32-34-15-20-38(21-16-34)56(63)64/h3-8,11-24,31,42-46,57,62H,1-2,9-10,26-27,29-30,32H2,(H2,53,58)/t42-,43-,44-,45+,46+,52-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 904.97 g/mol, XLogP of 6.89, 10 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)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).