1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine

C18H27N3 — CID 129378418

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine
SMILESc1cc(CCN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)ccn1
InChIInChI=1S/C18H27N3/c1-2-17-13-16(1)14-18(17)21-11-9-20(10-12-21)8-5-15-3-6-19-7-4-15/h3-4,6-7,16-18H,1-2,5,8-14H2/t16-,17-,18+/m0/s1
InChIKeyNZCKUZQPLVEQPA-OKZBNKHCSA-N
MW285.43 g/mol
LogP2.43
Rot. Bonds4

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine (PubChem CID 129378418) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine
PubChem CID129378418
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine
SMILESc1cc(CCN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)ccn1
InChIInChI=1S/C18H27N3/c1-2-17-13-16(1)14-18(17)21-11-9-20(10-12-21)8-5-15-3-6-19-7-4-15/h3-4,6-7,16-18H,1-2,5,8-14H2/t16-,17-,18+/m0/s1
InChIKeyNZCKUZQPLVEQPA-OKZBNKHCSA-N
XLogP2.43
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine (CID 129378418) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine is c1cc(CCN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)ccn1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine?
The InChIKey is NZCKUZQPLVEQPA-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-17-13-16(1)14-18(17)21-11-9-20(10-12-21)8-5-15-3-6-19-7-4-15/h3-4,6-7,16-18H,1-2,5,8-14H2/t16-,17-,18+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine has a molecular weight of 285.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-4-ylethyl)piperazine is sourced from PubChem (CID 129378418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).