(3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C52H42N4O10 — CID 6732173

About (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6732173) has the molecular formula C52H42N4O10 and a molecular weight of 882.93 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 6732173
• Molecular Formula: C52H42N4O10
• Molecular Weight: 882.93 g/mol
• Exact Mass: 882.29
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: CN(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)Cc1ccccc1
• InChI: InChI=1S/C52H42N4O10/c1-53(31-34-12-5-2-6-13-34)29-11-14-33-21-28-42-41(30-33)52(50(61)54(42)51(62)65-32-35-19-24-39(25-20-35)56(63)64)43(48(58)59)45-49(60)66-46(37-17-9-4-10-18-37)44(36-15-7-3-8-16-36)55(45)47(52)38-22-26-40(57)27-23-38/h2-10,12-13,15-28,30,43-47,57H,29,31-32H2,1H3,(H,58,59)/t43-,44-,45-,46+,47+,52-/m0/s1
• InChIKey: SVDBOPCHDMDZQF-VKRLYFPISA-N
• XLogP: 7.87
• TPSA: 180.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.93
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6732173) is (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is CN(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)Cc1ccccc1.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The InChIKey is SVDBOPCHDMDZQF-VKRLYFPISA-N. The full InChI is InChI=1S/C52H42N4O10/c1-53(31-34-12-5-2-6-13-34)29-11-14-33-21-28-42-41(30-33)52(50(61)54(42)51(62)65-32-35-19-24-39(25-20-35)56(63)64)43(48(58)59)45-49(60)66-46(37-17-9-4-10-18-37)44(36-15-7-3-8-16-36)55(45)47(52)38-22-26-40(57)27-23-38/h2-10,12-13,15-28,30,43-47,57H,29,31-32H2,1H3,(H,58,59)/t43-,44-,45-,46+,47+,52-/m0/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

(3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 882.93 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6732173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).