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

C23H20N4O2 — CID 11898384

IUPAC(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESCCOc1ccc([C@H]2[C@@H](C(=O)C3CC3)N3C=C(C#N)C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C23H20N4O2/c1-2-29-18-8-6-16(7-9-18)20-21(22(28)17-4-5-17)27-12-15(11-24)3-10-19(27)23(20,13-25)14-26/h3,6-10,12,17,19-21H,2,4-5H2,1H3/t19-,20+,21+/m1/s1
InChIKeyPTLNYAIIUWITKU-HKBOAZHASA-N
MW384.44 g/mol
LogP3.21
Rot. Bonds5

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

(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (PubChem CID 11898384) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.

Molecular Properties

Compound Name(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
PubChem CID11898384
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESCCOc1ccc([C@H]2[C@@H](C(=O)C3CC3)N3C=C(C#N)C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C23H20N4O2/c1-2-29-18-8-6-16(7-9-18)20-21(22(28)17-4-5-17)27-12-15(11-24)3-10-19(27)23(20,13-25)14-26/h3,6-10,12,17,19-21H,2,4-5H2,1H3/t19-,20+,21+/m1/s1
InChIKeyPTLNYAIIUWITKU-HKBOAZHASA-N
XLogP3.21
TPSA100.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The IUPAC name of (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (CID 11898384) is (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.
What is the SMILES notation for (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The canonical SMILES for (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is CCOc1ccc([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 (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The InChIKey is PTLNYAIIUWITKU-HKBOAZHASA-N. The full InChI is InChI=1S/C23H20N4O2/c1-2-29-18-8-6-16(7-9-18)20-21(22(28)17-4-5-17)27-12-15(11-24)3-10-19(27)23(20,13-25)14-26/h3,6-10,12,17,19-21H,2,4-5H2,1H3/t19-,20+,21+/m1/s1.
What are the key properties of (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is sourced from PubChem (CID 11898384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).