(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

C22H18N4O2 — CID 7039632

IUPAC(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)C3CC3)N3C=C(C#N)C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C22H18N4O2/c1-28-17-7-5-15(6-8-17)19-20(21(27)16-3-4-16)26-11-14(10-23)2-9-18(26)22(19,12-24)13-25/h2,5-9,11,16,18-20H,3-4H2,1H3/t18-,19-,20+/m1/s1
InChIKeyBKHVMBVGCPDUON-AQNXPRMDSA-N
MW370.41 g/mol
LogP2.82
Rot. Bonds4

About (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (PubChem CID 7039632) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.

Molecular Properties

Compound Name(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
PubChem CID7039632
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)C3CC3)N3C=C(C#N)C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C22H18N4O2/c1-28-17-7-5-15(6-8-17)19-20(21(27)16-3-4-16)26-11-14(10-23)2-9-18(26)22(19,12-24)13-25/h2,5-9,11,16,18-20H,3-4H2,1H3/t18-,19-,20+/m1/s1
InChIKeyBKHVMBVGCPDUON-AQNXPRMDSA-N
XLogP2.82
TPSA100.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-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

(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
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide
CID 51705718
1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3700756
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169
(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
CID 6596072
(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)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 93009673
(1R,2R,3aS)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 23849710
methyl 3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 3741729

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The IUPAC name of (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (CID 7039632) is (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.
What is the SMILES notation for (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The canonical SMILES for (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is COc1ccc([C@@H]2[C@@H](C(=O)C3CC3)N3C=C(C#N)C=C[C@@H]3C2(C#N)C#N)cc1.
What is the InChIKey of (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The InChIKey is BKHVMBVGCPDUON-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-28-17-7-5-15(6-8-17)19-20(21(27)16-3-4-16)26-11-14(10-23)2-9-18(26)22(19,12-24)13-25/h2,5-9,11,16,18-20H,3-4H2,1H3/t18-,19-,20+/m1/s1.
What are the key properties of (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile has a molecular weight of 370.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is sourced from PubChem (CID 7039632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).