(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C53H45N5O11 — CID 6732541

About (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 6732541) has the molecular formula C53H45N5O11 and a molecular weight of 927.97 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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: 6732541
• Molecular Formula: C53H45N5O11
• Molecular Weight: 927.97 g/mol
• Exact Mass: 927.31
• IUPAC Name: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccccc43)[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]12
• InChI: InChI=1S/C53H45N5O11/c59-39-22-18-37(19-23-39)48-53(40-13-7-8-14-41(40)56(51(53)62)52(63)66-31-33-15-20-38(21-16-33)58(64)65)44(49(60)55-27-25-54(26-28-55)30-34-17-24-42-43(29-34)68-32-67-42)46-50(61)69-47(36-11-5-2-6-12-36)45(57(46)48)35-9-3-1-4-10-35/h1-24,29,44-48,59H,25-28,30-32H2/t44-,45-,46-,47+,48+,53-/m1/s1
• InChIKey: GOXGYUDMKHDKJB-CRMPGRQESA-N
• XLogP: 7.38
• TPSA: 181.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.97
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 6732541) is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccccc43)[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 GOXGYUDMKHDKJB-CRMPGRQESA-N. The full InChI is InChI=1S/C53H45N5O11/c59-39-22-18-37(19-23-39)48-53(40-13-7-8-14-41(40)56(51(53)62)52(63)66-31-33-15-20-38(21-16-33)58(64)65)44(49(60)55-27-25-54(26-28-55)30-34-17-24-42-43(29-34)68-32-67-42)46-50(61)69-47(36-11-5-2-6-12-36)45(57(46)48)35-9-3-1-4-10-35/h1-24,29,44-48,59H,25-28,30-32H2/t44-,45-,46-,47+,48+,53-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 927.97 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-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 6732541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).