(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

C21H15ClN4O — CID 7353716

IUPAC(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESN#CC1=CN2[C@@H](C=C1)C(C#N)(C#N)[C@H](c1ccccc1Cl)[C@@H]2C(=O)C1CC1
InChIInChI=1S/C21H15ClN4O/c22-16-4-2-1-3-15(16)18-19(20(27)14-6-7-14)26-10-13(9-23)5-8-17(26)21(18,11-24)12-25/h1-5,8,10,14,17-19H,6-7H2/t17-,18+,19+/m0/s1
InChIKeyLJVDCEOFBFTGQX-IPMKNSEASA-N
MW374.83 g/mol
LogP3.47
Rot. Bonds3

About (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (PubChem CID 7353716) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.

Molecular Properties

Compound Name(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
PubChem CID7353716
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESN#CC1=CN2[C@@H](C=C1)C(C#N)(C#N)[C@H](c1ccccc1Cl)[C@@H]2C(=O)C1CC1
InChIInChI=1S/C21H15ClN4O/c22-16-4-2-1-3-15(16)18-19(20(27)14-6-7-14)26-10-13(9-23)5-8-17(26)21(18,11-24)12-25/h1-5,8,10,14,17-19H,6-7H2/t17-,18+,19+/m0/s1
InChIKeyLJVDCEOFBFTGQX-IPMKNSEASA-N
XLogP3.47
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile 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

(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
CID 6596072
(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 7039632
(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 11898384
3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 2833762
(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6583091
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5209204
2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4582107
ethyl (1S,2S,3S,8aR)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11895579
ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11895577
ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 129431406
(1S,2R,3aR)-2-(1,3-benzodioxol-5-yl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7230952
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5284685

Frequently Asked Questions

What is the IUPAC name of (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The IUPAC name of (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (CID 7353716) is (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.
What is the SMILES notation for (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The canonical SMILES for (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is N#CC1=CN2[C@@H](C=C1)C(C#N)(C#N)[C@H](c1ccccc1Cl)[C@@H]2C(=O)C1CC1.
What is the InChIKey of (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The InChIKey is LJVDCEOFBFTGQX-IPMKNSEASA-N. The full InChI is InChI=1S/C21H15ClN4O/c22-16-4-2-1-3-15(16)18-19(20(27)14-6-7-14)26-10-13(9-23)5-8-17(26)21(18,11-24)12-25/h1-5,8,10,14,17-19H,6-7H2/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile has a molecular weight of 374.83 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is sourced from PubChem (CID 7353716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).