1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine

C19H31N3 — CID 141471704

IUPAC1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine
SMILESCC1C(N2C=CC(N3CCNCC3)=CC2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H31N3/c1-14-17-12-15(19(17,2)3)13-18(14)22-8-4-16(5-9-22)21-10-6-20-7-11-21/h4-5,8,14-15,17-18,20H,6-7,9-13H2,1-3H3/t14?,15-,17+,18?/m1/s1
InChIKeyRRVGZIAGMGDZIX-AUCMRZJMSA-N
MW301.48 g/mol
LogP2.68
Rot. Bonds2

About 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine

1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine (PubChem CID 141471704) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine
PubChem CID141471704
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine
SMILESCC1C(N2C=CC(N3CCNCC3)=CC2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H31N3/c1-14-17-12-15(19(17,2)3)13-18(14)22-8-4-16(5-9-22)21-10-6-20-7-11-21/h4-5,8,14-15,17-18,20H,6-7,9-13H2,1-3H3/t14?,15-,17+,18?/m1/s1
InChIKeyRRVGZIAGMGDZIX-AUCMRZJMSA-N
XLogP2.68
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine?
The IUPAC name of 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine (CID 141471704) is 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine.
What is the SMILES notation for 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine?
The canonical SMILES for 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine is CC1C(N2C=CC(N3CCNCC3)=CC2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine?
The InChIKey is RRVGZIAGMGDZIX-AUCMRZJMSA-N. The full InChI is InChI=1S/C19H31N3/c1-14-17-12-15(19(17,2)3)13-18(14)22-8-4-16(5-9-22)21-10-6-20-7-11-21/h4-5,8,14-15,17-18,20H,6-7,9-13H2,1-3H3/t14?,15-,17+,18?/m1/s1.
What are the key properties of 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine?
1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine has a molecular weight of 301.48 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2H-pyridin-4-yl]piperazine is sourced from PubChem (CID 141471704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).