tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate

C25H23N3O2 — CID 17389013

IUPACtert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C25H23N3O2/c1-24(2,3)30-23(29)22-21(18-10-5-4-6-11-18)25(15-26,16-27)20-14-13-17-9-7-8-12-19(17)28(20)22/h4-14,20-22H,1-3H3/t20-,21-,22+/m1/s1
InChIKeyJSFLQQHZJPSIRS-VSKRKVRLSA-N
MW397.48 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate

tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate (PubChem CID 17389013) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
PubChem CID17389013
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Nametert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C25H23N3O2/c1-24(2,3)30-23(29)22-21(18-10-5-4-6-11-18)25(15-26,16-27)20-14-13-17-9-7-8-12-19(17)28(20)22/h4-14,20-22H,1-3H3/t20-,21-,22+/m1/s1
InChIKeyJSFLQQHZJPSIRS-VSKRKVRLSA-N
XLogP4.43
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-1-benzhydryl-2,3-dihydroindole-2-carboxylate
CID 12085918
(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
CID 1247598
1-acetyl-2-(2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4341606
(1S,2R,3aR)-1-acetyl-2-(2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5284731
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
CID 5285731
1-acetyl-2-(3-fluorophenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
CID 6548563
methyl (2R)-3-benzyl-11-(2-fluorophenyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraene-2-carboxylate
CID 168158833
methyl (2S)-3-benzyl-11-(3-fluorophenyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraene-2-carboxylate
CID 168158835
1-(2,2-dimethylpropanoyl)-2-phenyl-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
CID 3477899
Methyl (2S)-1-benzyl-2,3-dihydro-1H-indole-2-carboxylate
CID 57097201
Tert-butyl 2-phenyl-1,3-dihydroisoindole-1-carboxylate
CID 10979336
diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 101342538

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate (CID 17389013) is tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12.
What is the InChIKey of tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
The InChIKey is JSFLQQHZJPSIRS-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-24(2,3)30-23(29)22-21(18-10-5-4-6-11-18)25(15-26,16-27)20-14-13-17-9-7-8-12-19(17)28(20)22/h4-14,20-22H,1-3H3/t20-,21-,22+/m1/s1.
What are the key properties of tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate is sourced from PubChem (CID 17389013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).