(4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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

C59H53N5O13 — CID 5148859

About (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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 5148859) has the molecular formula C59H53N5O13 and a molecular weight of 1040.09 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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: 5148859
• Molecular Formula: C59H53N5O13
• Molecular Weight: 1040.09 g/mol
• Exact Mass: 1039.36
• IUPAC Name: (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CCCO)cc31)C2c1cccc(OCCO)c1
• InChI: InChI=1S/C59H53N5O13/c65-29-8-7-10-38-19-23-47-46(32-38)59(57(69)62(47)58(70)74-36-39-17-21-44(22-18-39)64(71)72)50(55(67)61-27-25-60(26-28-61)35-40-20-24-48-49(33-40)76-37-75-48)52-56(68)77-53(42-13-5-2-6-14-42)51(41-11-3-1-4-12-41)63(52)54(59)43-15-9-16-45(34-43)73-31-30-66/h1-6,9,11-24,32-34,50-54,65-66H,8,25-31,35-37H2
• InChIKey: HGFYVURXADEORF-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 210.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.09
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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 5148859) is (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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 O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CCCO)cc31)C2c1cccc(OCCO)c1.

What is the InChIKey of (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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 HGFYVURXADEORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53N5O13/c65-29-8-7-10-38-19-23-47-46(32-38)59(57(69)62(47)58(70)74-36-39-17-21-44(22-18-39)64(71)72)50(55(67)61-27-25-60(26-28-61)35-40-20-24-48-49(33-40)76-37-75-48)52-56(68)77-53(42-13-5-2-6-14-42)51(41-11-3-1-4-12-41)63(52)54(59)43-15-9-16-45(34-43)73-31-30-66/h1-6,9,11-24,32-34,50-54,65-66H,8,25-31,35-37H2.

What are the key properties of (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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 1040.09 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-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 5148859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).