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

C18H27N3 — CID 98775676

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine
SMILESc1ccc(CCN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)nc1
InChIInChI=1S/C18H27N3/c1-2-7-19-17(3-1)6-8-20-9-11-21(12-10-20)18-14-15-4-5-16(18)13-15/h1-3,7,15-16,18H,4-6,8-14H2/t15-,16-,18+/m0/s1
InChIKeyMOKVEMOQBXWUDQ-XYJFISCASA-N
MW285.43 g/mol
LogP2.43
Rot. Bonds4

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine (PubChem CID 98775676) 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-2-ylethyl)piperazine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine
PubChem CID98775676
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine
SMILESc1ccc(CCN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)nc1
InChIInChI=1S/C18H27N3/c1-2-7-19-17(3-1)6-8-20-9-11-21(12-10-20)18-14-15-4-5-16(18)13-15/h1-3,7,15-16,18H,4-6,8-14H2/t15-,16-,18+/m0/s1
InChIKeyMOKVEMOQBXWUDQ-XYJFISCASA-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-2-ylethyl)piperazine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine (CID 98775676) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine is c1ccc(CCN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)nc1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine?
The InChIKey is MOKVEMOQBXWUDQ-XYJFISCASA-N. The full InChI is InChI=1S/C18H27N3/c1-2-7-19-17(3-1)6-8-20-9-11-21(12-10-20)18-14-15-4-5-16(18)13-15/h1-3,7,15-16,18H,4-6,8-14H2/t15-,16-,18+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-ylethyl)piperazine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-pyridin-2-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-2-ylethyl)piperazine is sourced from PubChem (CID 98775676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).