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

C30H26N2O3 — CID 40594332

IUPACmethyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C30H26N2O3/c1-19-13-15-23(20(2)17-19)26-27(28(33)22-10-5-4-6-11-22)32-24-12-8-7-9-21(24)14-16-25(32)30(26,18-31)29(34)35-3/h4-17,25-27H,1-3H3/t25-,26-,27-,30-/m1/s1
InChIKeyAVDLOPJYHSRXKS-NSBPXKJOSA-N
MW462.55 g/mol
LogP5.24
Rot. Bonds4

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

methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 40594332) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID40594332
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Namemethyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C30H26N2O3/c1-19-13-15-23(20(2)17-19)26-27(28(33)22-10-5-4-6-11-22)32-24-12-8-7-9-21(24)14-16-25(32)30(26,18-31)29(34)35-3/h4-17,25-27H,1-3H3/t25-,26-,27-,30-/m1/s1
InChIKeyAVDLOPJYHSRXKS-NSBPXKJOSA-N
XLogP5.24
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate
CID 71710398
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,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
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
(1S,2R,3R,3aR)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 51508092
(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 25300891
(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1377810
(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 100889992
(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 26370891

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of 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) is methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is AVDLOPJYHSRXKS-NSBPXKJOSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-19-13-15-23(20(2)17-19)26-27(28(33)22-10-5-4-6-11-22)32-24-12-8-7-9-21(24)14-16-25(32)30(26,18-31)29(34)35-3/h4-17,25-27H,1-3H3/t25-,26-,27-,30-/m1/s1.
What are the key properties of methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 40594332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).