(4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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

C58H52N4O13 — CID 3930946

About (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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 3930946) has the molecular formula C58H52N4O13 and a molecular weight of 1013.07 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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: 3930946
• Molecular Formula: C58H52N4O13
• Molecular Weight: 1013.07 g/mol
• Exact Mass: 1012.35
• IUPAC Name: (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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: COc1cc2c(cc1OC)CN(C(=O)C1C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C(c3cccc(OCCO)c3)C13C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCCO)cc13)CC2
• InChI: InChI=1S/C58H52N4O13/c1-71-47-32-40-25-26-59(34-42(40)33-48(47)72-2)54(65)49-51-55(66)75-52(39-15-7-4-8-16-39)50(38-13-5-3-6-14-38)61(51)53(41-17-11-18-44(31-41)73-29-28-64)58(49)45-30-36(12-9-10-27-63)21-24-46(45)60(56(58)67)57(68)74-35-37-19-22-43(23-20-37)62(69)70/h3-8,11,13-24,30-33,49-53,63-64H,10,25-29,34-35H2,1-2H3
• InChIKey: IRIVDMWLVKTGHI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 207.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.07
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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 3930946) is (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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 COc1cc2c(cc1OC)CN(C(=O)C1C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C(c3cccc(OCCO)c3)C13C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCCO)cc13)CC2.

What is the InChIKey of (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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 IRIVDMWLVKTGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N4O13/c1-71-47-32-40-25-26-59(34-42(40)33-48(47)72-2)54(65)49-51-55(66)75-52(39-15-7-4-8-16-39)50(38-13-5-3-6-14-38)61(51)53(41-17-11-18-44(31-41)73-29-28-64)58(49)45-30-36(12-9-10-27-63)21-24-46(45)60(56(58)67)57(68)74-35-37-19-22-43(23-20-37)62(69)70/h3-8,11,13-24,30-33,49-53,63-64H,10,25-29,34-35H2,1-2H3.

What are the key properties of (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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 1013.07 g/mol, XLogP of 7.30, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[3-(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 3930946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).