methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate

C23H21N3O6 — CID 71739636

IUPACmethyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
SMILESCOC(=O)C1=C2CCCN2C(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O6/c1-32-23(29)19-17-8-5-13-25(17)22(28)20(24-21(27)15-6-3-2-4-7-15)18(19)14-9-11-16(12-10-14)26(30)31/h2-4,6-7,9-12,18,20H,5,8,13H2,1H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyNEIDZBFXZRTUMO-UYAOXDASSA-N
MW435.44 g/mol
LogP2.54
Rot. Bonds5

About methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate

methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate (PubChem CID 71739636) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
PubChem CID71739636
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Namemethyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
SMILESCOC(=O)C1=C2CCCN2C(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O6/c1-32-23(29)19-17-8-5-13-25(17)22(28)20(24-21(27)15-6-3-2-4-7-15)18(19)14-9-11-16(12-10-14)26(30)31/h2-4,6-7,9-12,18,20H,5,8,13H2,1H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyNEIDZBFXZRTUMO-UYAOXDASSA-N
XLogP2.54
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R,7S)-6-benzamido-7-(4-chlorophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
CID 71739113
methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 5073645
methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51578291
N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814256
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide
CID 98946136
methyl 2-[(3R,3aR,6aS)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98137483
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
CID 73232088
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide
CID 16822374
1,3-dinitrobenzene;methyl benzoate
CID 174443884
1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione
CID 166175260

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
The IUPAC name of methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate (CID 71739636) is methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
The canonical SMILES for methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate is COC(=O)C1=C2CCCN2C(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
The InChIKey is NEIDZBFXZRTUMO-UYAOXDASSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-32-23(29)19-17-8-5-13-25(17)22(28)20(24-21(27)15-6-3-2-4-7-15)18(19)14-9-11-16(12-10-14)26(30)31/h2-4,6-7,9-12,18,20H,5,8,13H2,1H3,(H,24,27)/t18-,20-/m1/s1.
What are the key properties of methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate?
methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 71739636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).