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

C55H45N7O10 — CID 3319792

About (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 3319792) has the molecular formula C55H45N7O10 and a molecular weight of 964.00 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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: 3319792
• Molecular Formula: C55H45N7O10
• Molecular Weight: 964.00 g/mol
• Exact Mass: 963.32
• IUPAC Name: (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2cccc(OCCO)c2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCn3nnc4ccccc43)cc12
• InChI: InChI=1S/C55H45N7O10/c1-2-28-56-51(64)46-48-52(65)72-49(38-16-7-4-8-17-38)47(37-14-5-3-6-15-37)61(48)50(39-18-11-19-41(33-39)70-31-30-63)55(46)42-32-35(13-12-29-59-45-21-10-9-20-43(45)57-58-59)24-27-44(42)60(53(55)66)54(67)71-34-36-22-25-40(26-23-36)62(68)69/h2-11,14-27,32-33,46-50,63H,1,28-31,34H2,(H,56,64)
• InChIKey: NOMACHHWPOWSKC-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 208.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.00
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 3319792) is (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2cccc(OCCO)c2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCn3nnc4ccccc43)cc12.

What is the InChIKey of (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 NOMACHHWPOWSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N7O10/c1-2-28-56-51(64)46-48-52(65)72-49(38-16-7-4-8-17-38)47(37-14-5-3-6-15-37)61(48)50(39-18-11-19-41(33-39)70-31-30-63)55(46)42-32-35(13-12-29-59-45-21-10-9-20-43(45)57-58-59)24-27-44(42)60(53(55)66)54(67)71-34-36-22-25-40(26-23-36)62(68)69/h2-11,14-27,32-33,46-50,63H,1,28-31,34H2,(H,56,64).

What are the key properties of (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 964.00 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(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 3319792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).