4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile

C20H24N2O2 — CID 95907426

IUPAC4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(C(=O)C3[C@H]4CCCC[C@@H]34)CC2)cc1
InChIInChI=1S/C20H24N2O2/c21-13-14-5-7-15(8-6-14)24-16-9-11-22(12-10-16)20(23)19-17-3-1-2-4-18(17)19/h5-8,16-19H,1-4,9-12H2/t17-,18+,19?
InChIKeyPLZHFOMKFJMHPC-DFNIBXOVSA-N
MW324.42 g/mol
LogP3.36
Rot. Bonds3

About 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile

4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 95907426) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile
PubChem CID95907426
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(C(=O)C3[C@H]4CCCC[C@@H]34)CC2)cc1
InChIInChI=1S/C20H24N2O2/c21-13-14-5-7-15(8-6-14)24-16-9-11-22(12-10-16)20(23)19-17-3-1-2-4-18(17)19/h5-8,16-19H,1-4,9-12H2/t17-,18+,19?
InChIKeyPLZHFOMKFJMHPC-DFNIBXOVSA-N
XLogP3.36
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile (CID 95907426) is 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CCN(C(=O)C3[C@H]4CCCC[C@@H]34)CC2)cc1.
What is the InChIKey of 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is PLZHFOMKFJMHPC-DFNIBXOVSA-N. The full InChI is InChI=1S/C20H24N2O2/c21-13-14-5-7-15(8-6-14)24-16-9-11-22(12-10-16)20(23)19-17-3-1-2-4-18(17)19/h5-8,16-19H,1-4,9-12H2/t17-,18+,19?.
What are the key properties of 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile?
4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 324.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 95907426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).