(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide

C18H15N5O2 — CID 11835776

IUPAC(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide
SMILESCC(=O)C1=CN2[C@@H](C=C1)C(C#N)(C#N)[C@@H](c1cccnc1)[C@@H]2C(N)=O
InChIInChI=1S/C18H15N5O2/c1-11(24)13-4-5-14-18(9-19,10-20)15(12-3-2-6-22-7-12)16(17(21)25)23(14)8-13/h2-8,14-16H,1H3,(H2,21,25)/t14-,15-,16+/m0/s1
InChIKeyIHYQGNJCGAXBBH-HRCADAONSA-N
MW333.35 g/mol
LogP0.78
Rot. Bonds3

About (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide

(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide (PubChem CID 11835776) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide
PubChem CID11835776
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide
SMILESCC(=O)C1=CN2[C@@H](C=C1)C(C#N)(C#N)[C@@H](c1cccnc1)[C@@H]2C(N)=O
InChIInChI=1S/C18H15N5O2/c1-11(24)13-4-5-14-18(9-19,10-20)15(12-3-2-6-22-7-12)16(17(21)25)23(14)8-13/h2-8,14-16H,1H3,(H2,21,25)/t14-,15-,16+/m0/s1
InChIKeyIHYQGNJCGAXBBH-HRCADAONSA-N
XLogP0.78
TPSA123.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide?
The IUPAC name of (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide (CID 11835776) is (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide.
What is the SMILES notation for (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide?
The canonical SMILES for (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide is CC(=O)C1=CN2[C@@H](C=C1)C(C#N)(C#N)[C@@H](c1cccnc1)[C@@H]2C(N)=O.
What is the InChIKey of (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide?
The InChIKey is IHYQGNJCGAXBBH-HRCADAONSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-11(24)13-4-5-14-18(9-19,10-20)15(12-3-2-6-22-7-12)16(17(21)25)23(14)8-13/h2-8,14-16H,1H3,(H2,21,25)/t14-,15-,16+/m0/s1.
What are the key properties of (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide?
(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide has a molecular weight of 333.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide is sourced from PubChem (CID 11835776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).