dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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

C61H55N5O15 — CID 3947573

About dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 3947573) has the molecular formula C61H55N5O15 and a molecular weight of 1098.13 g/mol. Its IUPAC name is dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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: 3947573
• Molecular Formula: C61H55N5O15
• Molecular Weight: 1098.13 g/mol
• Exact Mass: 1097.37
• IUPAC Name: dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)Nc2ccc(N3CCOCC3)cc2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(OCCO)cc1)C(=O)OC
• InChI: InChI=1S/C61H55N5O15/c1-76-56(69)47(57(70)77-2)15-9-10-38-18-29-49-48(36-38)61(59(72)64(49)60(73)80-37-39-16-23-45(24-17-39)66(74)75)50(55(68)62-43-21-25-44(26-22-43)63-30-33-78-34-31-63)52-58(71)81-53(41-13-7-4-8-14-41)51(40-11-5-3-6-12-40)65(52)54(61)42-19-27-46(28-20-42)79-35-32-67/h3-8,11-14,16-29,36,47,50-54,67H,15,30-35,37H2,1-2H3,(H,62,68)
• InChIKey: IBNURXPGGYMHER-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 242.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.13
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 3947573) is dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)Nc2ccc(N3CCOCC3)cc2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(OCCO)cc1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 IBNURXPGGYMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55N5O15/c1-76-56(69)47(57(70)77-2)15-9-10-38-18-29-49-48(36-38)61(59(72)64(49)60(73)80-37-39-16-23-45(24-17-39)66(74)75)50(55(68)62-43-21-25-44(26-22-43)63-30-33-78-34-31-63)52-58(71)81-53(41-13-7-4-8-14-41)51(40-11-5-3-6-12-40)65(52)54(61)42-19-27-46(28-20-42)79-35-32-67/h3-8,11-14,16-29,36,47,50-54,67H,15,30-35,37H2,1-2H3,(H,62,68).

What are the key properties of dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 1098.13 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[6-[4-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 3947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).