(4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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

C59H53N7O10 — CID 5148966

About (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 5148966) has the molecular formula C59H53N7O10 and a molecular weight of 1020.11 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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: 5148966
• Molecular Formula: C59H53N7O10
• Molecular Weight: 1020.11 g/mol
• Exact Mass: 1019.39
• IUPAC Name: (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCCCCCC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CCn4nnc5ccccc54)cc31)C2c1ccccc1OCCO
• InChI: InChI=1S/C59H53N7O10/c67-35-36-74-49-25-13-10-22-44(49)54-59(50(55(68)62-32-14-2-1-3-15-33-62)52-56(69)76-53(42-20-8-5-9-21-42)51(65(52)54)41-18-6-4-7-19-41)45-37-39(17-16-34-63-48-24-12-11-23-46(48)60-61-63)28-31-47(45)64(57(59)70)58(71)75-38-40-26-29-43(30-27-40)66(72)73/h4-13,18-31,37,50-54,67H,1-3,14-15,32-36,38H2
• InChIKey: HNBXXJWSLHNIAB-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 199.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.11
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 5148966) is (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCCCCCC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CCn4nnc5ccccc54)cc31)C2c1ccccc1OCCO.

What is the InChIKey of (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 HNBXXJWSLHNIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53N7O10/c67-35-36-74-49-25-13-10-22-44(49)54-59(50(55(68)62-32-14-2-1-3-15-33-62)52-56(69)76-53(42-20-8-5-9-21-42)51(65(52)54)41-18-6-4-7-19-41)45-37-39(17-16-34-63-48-24-12-11-23-46(48)60-61-63)28-31-47(45)64(57(59)70)58(71)75-38-40-26-29-43(30-27-40)66(72)73/h4-13,18-31,37,50-54,67H,1-3,14-15,32-36,38H2.

What are the key properties of (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 1020.11 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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 5148966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).