1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one

C18H31N3O2 — CID 111753969

IUPAC1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(O)CN1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H31N3O2/c22-16(13-21-5-1-2-18(21)23)12-19-6-8-20(9-7-19)17-11-14-3-4-15(17)10-14/h14-17,22H,1-13H2
InChIKeyLOWCPSLPTLLYOP-UHFFFAOYSA-N
MW321.47 g/mol
LogP0.78
Rot. Bonds5

About 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one

1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 111753969) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID111753969
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(O)CN1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H31N3O2/c22-16(13-21-5-1-2-18(21)23)12-19-6-8-20(9-7-19)17-11-14-3-4-15(17)10-14/h14-17,22H,1-13H2
InChIKeyLOWCPSLPTLLYOP-UHFFFAOYSA-N
XLogP0.78
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one (CID 111753969) is 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one is O=C1CCCN1CC(O)CN1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is LOWCPSLPTLLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c22-16(13-21-5-1-2-18(21)23)12-19-6-8-20(9-7-19)17-11-14-3-4-15(17)10-14/h14-17,22H,1-13H2.
What are the key properties of 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 321.47 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 111753969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).