diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate

C31H30N4O7 — CID 132584979

IUPACdiethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C(=O)N(c3ccccc3)N=C2C)[C@@H]1c1ccccc1
InChIInChI=1S/C31H30N4O7/c1-4-41-28(37)31(29(38)42-5-2)25(21-12-8-6-9-13-21)30(26(32-31)22-16-18-24(19-17-22)35(39)40)20(3)33-34(27(30)36)23-14-10-7-11-15-23/h6-19,25-26,32H,4-5H2,1-3H3/t25-,26+,30+/m0/s1
InChIKeyDKBXFAFJIATQSE-LUXHBGHRSA-N
MW570.60 g/mol
LogP4.30
Rot. Bonds8

About diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate

diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate (PubChem CID 132584979) has the molecular formula C31H30N4O7 and a molecular weight of 570.60 g/mol. Its IUPAC name is diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
PubChem CID132584979
Molecular FormulaC31H30N4O7
Molecular Weight570.60 g/mol
Exact Mass570.21
IUPAC Namediethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C(=O)N(c3ccccc3)N=C2C)[C@@H]1c1ccccc1
InChIInChI=1S/C31H30N4O7/c1-4-41-28(37)31(29(38)42-5-2)25(21-12-8-6-9-13-21)30(26(32-31)22-16-18-24(19-17-22)35(39)40)20(3)33-34(27(30)36)23-14-10-7-11-15-23/h6-19,25-26,32H,4-5H2,1-3H3/t25-,26+,30+/m0/s1
InChIKeyDKBXFAFJIATQSE-LUXHBGHRSA-N
XLogP4.30
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate?
The IUPAC name of diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate (CID 132584979) is diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate.
What is the SMILES notation for diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate?
The canonical SMILES for diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C(=O)N(c3ccccc3)N=C2C)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate?
The InChIKey is DKBXFAFJIATQSE-LUXHBGHRSA-N. The full InChI is InChI=1S/C31H30N4O7/c1-4-41-28(37)31(29(38)42-5-2)25(21-12-8-6-9-13-21)30(26(32-31)22-16-18-24(19-17-22)35(39)40)20(3)33-34(27(30)36)23-14-10-7-11-15-23/h6-19,25-26,32H,4-5H2,1-3H3/t25-,26+,30+/m0/s1.
What are the key properties of diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate?
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate has a molecular weight of 570.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate is sourced from PubChem (CID 132584979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).