3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C21H22ClN3O — CID 142729367

IUPAC3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCN(C)C1C=C(c2ccccc2)C(=O)N2C(c3ccc(Cl)nc3)CCC12
InChIInChI=1S/C21H22ClN3O/c1-24(2)19-12-16(14-6-4-3-5-7-14)21(26)25-17(9-10-18(19)25)15-8-11-20(22)23-13-15/h3-8,11-13,17-19H,9-10H2,1-2H3
InChIKeyYNJOIYWOMXASJV-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.79
Rot. Bonds3

About 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 142729367) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID142729367
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCN(C)C1C=C(c2ccccc2)C(=O)N2C(c3ccc(Cl)nc3)CCC12
InChIInChI=1S/C21H22ClN3O/c1-24(2)19-12-16(14-6-4-3-5-7-14)21(26)25-17(9-10-18(19)25)15-8-11-20(22)23-13-15/h3-8,11-13,17-19H,9-10H2,1-2H3
InChIKeyYNJOIYWOMXASJV-UHFFFAOYSA-N
XLogP3.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 142729367) is 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CN(C)C1C=C(c2ccccc2)C(=O)N2C(c3ccc(Cl)nc3)CCC12.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is YNJOIYWOMXASJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-24(2)19-12-16(14-6-4-3-5-7-14)21(26)25-17(9-10-18(19)25)15-8-11-20(22)23-13-15/h3-8,11-13,17-19H,9-10H2,1-2H3.
What are the key properties of 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 367.88 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-8-(dimethylamino)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 142729367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).