(2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

C22H16N4O3 — CID 11891435

IUPAC(2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESN#CC1=CN2[C@H](C(=O)C3CC3)[C@H](c3ccc4c(c3)OCO4)C(C#N)(C#N)[C@H]2C=C1
InChIInChI=1S/C22H16N4O3/c23-8-13-1-6-18-22(10-24,11-25)19(15-4-5-16-17(7-15)29-12-28-16)20(26(18)9-13)21(27)14-2-3-14/h1,4-7,9,14,18-20H,2-3,12H2/t18-,19+,20+/m1/s1
InChIKeyBRFQRJKQDUOODM-AABGKKOBSA-N
MW384.40 g/mol
LogP2.54
Rot. Bonds3

About (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

(2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (PubChem CID 11891435) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.

Molecular Properties

Compound Name(2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
PubChem CID11891435
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name(2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESN#CC1=CN2[C@H](C(=O)C3CC3)[C@H](c3ccc4c(c3)OCO4)C(C#N)(C#N)[C@H]2C=C1
InChIInChI=1S/C22H16N4O3/c23-8-13-1-6-18-22(10-24,11-25)19(15-4-5-16-17(7-15)29-12-28-16)20(26(18)9-13)21(27)14-2-3-14/h1,4-7,9,14,18-20H,2-3,12H2/t18-,19+,20+/m1/s1
InChIKeyBRFQRJKQDUOODM-AABGKKOBSA-N
XLogP2.54
TPSA110.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile with MolForge

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Related Compounds

(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
(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
(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 7353716
(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6583091
(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
CID 6596072
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
CID 66748443
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 12033273
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
6-acetyl-1,1-dicyano-2-(3-fluorophenyl)-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 4118256
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The IUPAC name of (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (CID 11891435) is (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.
What is the SMILES notation for (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The canonical SMILES for (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is N#CC1=CN2[C@H](C(=O)C3CC3)[C@H](c3ccc4c(c3)OCO4)C(C#N)(C#N)[C@H]2C=C1.
What is the InChIKey of (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The InChIKey is BRFQRJKQDUOODM-AABGKKOBSA-N. The full InChI is InChI=1S/C22H16N4O3/c23-8-13-1-6-18-22(10-24,11-25)19(15-4-5-16-17(7-15)29-12-28-16)20(26(18)9-13)21(27)14-2-3-14/h1,4-7,9,14,18-20H,2-3,12H2/t18-,19+,20+/m1/s1.
What are the key properties of (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
(2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile has a molecular weight of 384.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8aR)-2-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is sourced from PubChem (CID 11891435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).