2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

C20H32N2O — CID 38029966

IUPAC2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C20H32N2O/c1-14(2)19-12-18(16(4)11-17(19)5-8-21)13-20(23)22-9-6-15(3)7-10-22/h11,14-15,17-19H,5-7,9-10,12-13H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyIGZOWMGSMRLDLH-QYZOEREBSA-N
MW316.49 g/mol
LogP4.40
Rot. Bonds4

About 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029966) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029966
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C20H32N2O/c1-14(2)19-12-18(16(4)11-17(19)5-8-21)13-20(23)22-9-6-15(3)7-10-22/h11,14-15,17-19H,5-7,9-10,12-13H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyIGZOWMGSMRLDLH-QYZOEREBSA-N
XLogP4.40
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029966) is 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1.
What is the InChIKey of 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is IGZOWMGSMRLDLH-QYZOEREBSA-N. The full InChI is InChI=1S/C20H32N2O/c1-14(2)19-12-18(16(4)11-17(19)5-8-21)13-20(23)22-9-6-15(3)7-10-22/h11,14-15,17-19H,5-7,9-10,12-13H2,1-4H3/t17-,18+,19+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 316.49 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).