dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate

C58H56N4O14 — CID 3573185

About dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 3573185) has the molecular formula C58H56N4O14 and a molecular weight of 1033.10 g/mol. Its IUPAC name is dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate
• PubChem CID: 3573185
• Molecular Formula: C58H56N4O14
• Molecular Weight: 1033.10 g/mol
• Exact Mass: 1032.38
• IUPAC Name: dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate
• SMILES: COC(=O)C(CC#Cc1ccc2c(c1)C1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)C(C(=O)N2CCCCCCC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1cccc(OCCO)c1)C(=O)OC
• InChI: InChI=1S/C58H56N4O14/c1-72-53(65)44(54(66)73-2)23-14-16-37-26-29-46-45(34-37)58(56(68)60(46)57(69)75-36-38-24-27-42(28-25-38)62(70)71)47(52(64)59-30-12-4-3-5-13-31-59)49-55(67)76-50(40-19-10-7-11-20-40)48(39-17-8-6-9-18-39)61(49)51(58)41-21-15-22-43(35-41)74-33-32-63/h6-11,15,17-22,24-29,34-35,44,47-51,63H,3-5,12-13,23,30-33,36H2,1-2H3
• InChIKey: JUPYHVJYCPEROO-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 221.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.10
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate (CID 3573185) is dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)C1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)C(C(=O)N2CCCCCCC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1cccc(OCCO)c1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

The InChIKey is JUPYHVJYCPEROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N4O14/c1-72-53(65)44(54(66)73-2)23-14-16-37-26-29-46-45(34-37)58(56(68)60(46)57(69)75-36-38-24-27-42(28-25-38)62(70)71)47(52(64)59-30-12-4-3-5-13-31-59)49-55(67)76-50(40-19-10-7-11-20-40)48(39-17-8-6-9-18-39)61(49)51(58)41-21-15-22-43(35-41)74-33-32-63/h6-11,15,17-22,24-29,34-35,44,47-51,63H,3-5,12-13,23,30-33,36H2,1-2H3.

What are the key properties of dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate?

dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 1033.10 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[8-(azocane-1-carbonyl)-6-[3-(2-hydroxyethoxy)phenyl]-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]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 3573185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).