(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C56H43N5O9S — CID 6732240

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6732240) has the molecular formula C56H43N5O9S and a molecular weight of 962.05 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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: 6732240
• Molecular Formula: C56H43N5O9S
• Molecular Weight: 962.05 g/mol
• Exact Mass: 961.28
• IUPAC Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1nc3ccccc3s1)[C@]1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(O)cc1
• InChI: InChI=1S/C56H43N5O9S/c62-41-29-25-39(26-30-41)50-56(42-32-35(21-20-34-12-4-1-5-13-34)24-31-44(42)59(53(56)65)55(66)69-33-36-22-27-40(28-23-36)61(67)68)46(51(63)58-54-57-43-18-10-11-19-45(43)71-54)48-52(64)70-49(38-16-8-3-9-17-38)47(60(48)50)37-14-6-2-7-15-37/h2-3,6-12,14-19,22-32,46-50,62H,1,4-5,13,33H2,(H,57,58,63)/t46-,47-,48-,49+,50+,56-/m0/s1
• InChIKey: QYCZUBXGHLIYKH-AJXLCEONSA-N
• XLogP: 10.40
• TPSA: 181.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.05
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6732240) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1nc3ccccc3s1)[C@]1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(O)cc1.

What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 QYCZUBXGHLIYKH-AJXLCEONSA-N. The full InChI is InChI=1S/C56H43N5O9S/c62-41-29-25-39(26-30-41)50-56(42-32-35(21-20-34-12-4-1-5-13-34)24-31-44(42)59(53(56)65)55(66)69-33-36-22-27-40(28-23-36)61(67)68)46(51(63)58-54-57-43-18-10-11-19-45(43)71-54)48-52(64)70-49(38-16-8-3-9-17-38)47(60(48)50)37-14-6-2-7-15-37/h2-3,6-12,14-19,22-32,46-50,62H,1,4-5,13,33H2,(H,57,58,63)/t46-,47-,48-,49+,50+,56-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 962.05 g/mol, XLogP of 10.40, 8 rotatable bonds, 2 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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6732240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).