N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide

C31H22N4O5 — CID 98946136

IUPACN-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide
SMILESO=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C31H22N4O5/c36-28(20-9-3-1-4-10-20)26-25(19-15-17-22(18-16-19)35(39)40)27(33-30(37)21-11-5-2-6-12-21)31(38)34-24-14-8-7-13-23(24)32-29(26)34/h1-18,25-27H,(H,33,37)/t25-,26-,27-/m0/s1
InChIKeyFXYINVKSSYTPQJ-QKDODKLFSA-N
MW530.54 g/mol
LogP5.15
Rot. Bonds6

About N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide

N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide (PubChem CID 98946136) has the molecular formula C31H22N4O5 and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide
PubChem CID98946136
Molecular FormulaC31H22N4O5
Molecular Weight530.54 g/mol
Exact Mass530.16
IUPAC NameN-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide
SMILESO=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C31H22N4O5/c36-28(20-9-3-1-4-10-20)26-25(19-15-17-22(18-16-19)35(39)40)27(33-30(37)21-11-5-2-6-12-21)31(38)34-24-14-8-7-13-23(24)32-29(26)34/h1-18,25-27H,(H,33,37)/t25-,26-,27-/m0/s1
InChIKeyFXYINVKSSYTPQJ-QKDODKLFSA-N
XLogP5.15
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide?
The IUPAC name of 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) is N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide is O=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide?
The InChIKey is FXYINVKSSYTPQJ-QKDODKLFSA-N. The full InChI is InChI=1S/C31H22N4O5/c36-28(20-9-3-1-4-10-20)26-25(19-15-17-22(18-16-19)35(39)40)27(33-30(37)21-11-5-2-6-12-21)31(38)34-24-14-8-7-13-23(24)32-29(26)34/h1-18,25-27H,(H,33,37)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide?
N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide has a molecular weight of 530.54 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 98946136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).