(4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C51H45N7O10 — CID 5149087

About (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 5149087) has the molecular formula C51H45N7O10 and a molecular weight of 915.96 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)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 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 5149087
• Molecular Formula: C51H45N7O10
• Molecular Weight: 915.96 g/mol
• Exact Mass: 915.32
• IUPAC Name: (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(c3ncccn3)CC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc31)C2c1cccc(OCCO)c1
• InChI: InChI=1S/C51H45N7O10/c59-29-30-66-38-16-9-15-36(31-38)45-51(39-17-7-8-18-40(39)56(48(51)62)50(63)67-32-33-19-21-37(22-20-33)58(64)65)41(46(60)54-25-27-55(28-26-54)49-52-23-10-24-53-49)43-47(61)68-44(35-13-5-2-6-14-35)42(57(43)45)34-11-3-1-4-12-34/h1-24,31,41-45,59H,25-30,32H2
• InChIKey: GTQWVNICTBMCMW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 198.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)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 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 5149087) is (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)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 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)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 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(c3ncccn3)CC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc31)C2c1cccc(OCCO)c1.

What is the InChIKey of (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is GTQWVNICTBMCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N7O10/c59-29-30-66-38-16-9-15-36(31-38)45-51(39-17-7-8-18-40(39)56(48(51)62)50(63)67-32-33-19-21-37(22-20-33)58(64)65)41(46(60)54-25-27-55(28-26-54)49-52-23-10-24-53-49)43-47(61)68-44(35-13-5-2-6-14-35)42(57(43)45)34-11-3-1-4-12-34/h1-24,31,41-45,59H,25-30,32H2.

What are the key properties of (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 915.96 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 5149087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).