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

C26H25N3O5 — CID 1422508

IUPACmethyl (1R,2R,3S,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O5/c1-25(2,3)23(30)22-21(17-9-12-18(13-10-17)29(32)33)26(15-27,24(31)34-4)20-14-11-16-7-5-6-8-19(16)28(20)22/h5-14,20-22H,1-4H3/t20-,21-,22+,26+/m0/s1
InChIKeyTWOLNUBFPUREAF-BTKWVRSESA-N
MW459.50 g/mol
LogP4.26
Rot. Bonds4

About 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

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 (PubChem CID 1422508) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R,2R,3S,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID1422508
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namemethyl (1R,2R,3S,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O5/c1-25(2,3)23(30)22-21(17-9-12-18(13-10-17)29(32)33)26(15-27,24(31)34-4)20-14-11-16-7-5-6-8-19(16)28(20)22/h5-14,20-22H,1-4H3/t20-,21-,22+,26+/m0/s1
InChIKeyTWOLNUBFPUREAF-BTKWVRSESA-N
XLogP4.26
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.26
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 (1R,2R,3S,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

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
methyl 3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 3741729
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
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 (1S,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40575581
ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824913
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 (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
(1R,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 2003598
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 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 5301098
methyl 4-[(1R,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 40977275

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is TWOLNUBFPUREAF-BTKWVRSESA-N. The full InChI is InChI=1S/C26H25N3O5/c1-25(2,3)23(30)22-21(17-9-12-18(13-10-17)29(32)33)26(15-27,24(31)34-4)20-14-11-16-7-5-6-8-19(16)28(20)22/h5-14,20-22H,1-4H3/t20-,21-,22+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1422508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).