2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one

C22H33ClN2O — CID 14569346

IUPAC2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC(C)N(CCC1(c2ccccc2Cl)CC2CCCCN2C1=O)C(C)C
InChIInChI=1S/C22H33ClN2O/c1-16(2)24(17(3)4)14-12-22(19-10-5-6-11-20(19)23)15-18-9-7-8-13-25(18)21(22)26/h5-6,10-11,16-18H,7-9,12-15H2,1-4H3
InChIKeySTJVPYVWBVWAEB-UHFFFAOYSA-N
MW376.97 g/mol
LogP4.87
Rot. Bonds6

About 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one

2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 14569346) has the molecular formula C22H33ClN2O and a molecular weight of 376.97 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID14569346
Molecular FormulaC22H33ClN2O
Molecular Weight376.97 g/mol
Exact Mass376.23
IUPAC Name2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC(C)N(CCC1(c2ccccc2Cl)CC2CCCCN2C1=O)C(C)C
InChIInChI=1S/C22H33ClN2O/c1-16(2)24(17(3)4)14-12-22(19-10-5-6-11-20(19)23)15-18-9-7-8-13-25(18)21(22)26/h5-6,10-11,16-18H,7-9,12-15H2,1-4H3
InChIKeySTJVPYVWBVWAEB-UHFFFAOYSA-N
XLogP4.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.97
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 14569346) is 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one is CC(C)N(CCC1(c2ccccc2Cl)CC2CCCCN2C1=O)C(C)C.
What is the InChIKey of 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is STJVPYVWBVWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O/c1-16(2)24(17(3)4)14-12-22(19-10-5-6-11-20(19)23)15-18-9-7-8-13-25(18)21(22)26/h5-6,10-11,16-18H,7-9,12-15H2,1-4H3.
What are the key properties of 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 376.97 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 14569346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).