methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate

C27H25N3O3 — CID 5301098

IUPACmethyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C27H25N3O3/c1-26(2,3)24(31)23-22(18-9-11-19(12-10-18)25(32)33-4)27(15-28,16-29)21-14-13-17-7-5-6-8-20(17)30(21)23/h5-14,21-23H,1-4H3/t21-,22-,23?/m1/s1
InChIKeyJWZUKYIVAFRKAJ-WELAQSEPSA-N
MW439.52 g/mol
LogP4.49
Rot. Bonds3

About methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate

methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate (PubChem CID 5301098) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
PubChem CID5301098
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Namemethyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C27H25N3O3/c1-26(2,3)24(31)23-22(18-9-11-19(12-10-18)25(32)33-4)27(15-28,16-29)21-14-13-17-7-5-6-8-20(17)30(21)23/h5-14,21-23H,1-4H3/t21-,22-,23?/m1/s1
InChIKeyJWZUKYIVAFRKAJ-WELAQSEPSA-N
XLogP4.49
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate with MolForge

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Related Compounds

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
methyl 4-[(1S,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 42554785
methyl 4-[(1S,2S,3aR)-1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 6549642
methyl 4-(1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3156379
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6974594
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3625216
methyl 3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 3741729
(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6579547
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C(C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1.
What is the InChIKey of methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate?
The InChIKey is JWZUKYIVAFRKAJ-WELAQSEPSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-26(2,3)24(31)23-22(18-9-11-19(12-10-18)25(32)33-4)27(15-28,16-29)21-14-13-17-7-5-6-8-20(17)30(21)23/h5-14,21-23H,1-4H3/t21-,22-,23?/m1/s1.
What are the key properties of methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate?
methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate has a molecular weight of 439.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate is sourced from PubChem (CID 5301098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).