methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C28H21N3O5 — CID 124791331

IUPACmethyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21
InChIInChI=1S/C28H21N3O5/c1-36-27(33)28(17-29)23-16-13-18-7-5-6-10-22(18)30(23)25(26(32)20-8-3-2-4-9-20)24(28)19-11-14-21(15-12-19)31(34)35/h2-16,23-25H,1H3/t23-,24+,25-,28-/m0/s1
InChIKeyPJPFYYLRXGXFRX-GIBNYFNHSA-N
MW479.49 g/mol
LogP4.53
Rot. Bonds5

About methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 124791331) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID124791331
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Namemethyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21
InChIInChI=1S/C28H21N3O5/c1-36-27(33)28(17-29)23-16-13-18-7-5-6-10-22(18)30(23)25(26(32)20-8-3-2-4-9-20)24(28)19-11-14-21(15-12-19)31(34)35/h2-16,23-25H,1H3/t23-,24+,25-,28-/m0/s1
InChIKeyPJPFYYLRXGXFRX-GIBNYFNHSA-N
XLogP4.53
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
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'}

Analyze methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124794179
methyl (1R,2R,3S,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 1422508
methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98457190
methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40909641
methyl (1R,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98453313
methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98453310
(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
methyl (1S,2S,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40893432
methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40594332
methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40893431
ethyl (1R,2S,3R,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824529

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 124791331) is methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21.
What is the InChIKey of methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is PJPFYYLRXGXFRX-GIBNYFNHSA-N. The full InChI is InChI=1S/C28H21N3O5/c1-36-27(33)28(17-29)23-16-13-18-7-5-6-10-22(18)30(23)25(26(32)20-8-3-2-4-9-20)24(28)19-11-14-21(15-12-19)31(34)35/h2-16,23-25H,1H3/t23-,24+,25-,28-/m0/s1.
What are the key properties of methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 124791331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).