(E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide

C20H32N2O2 — CID 44575909

IUPAC(E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCNC1=O
InChIInChI=1S/C20H32N2O2/c1-14(10-11-20(4)15(2)7-5-8-16(20)3)13-18(23)22-17-9-6-12-21-19(17)24/h7,13,16-17H,5-6,8-12H2,1-4H3,(H,21,24)(H,22,23)/b14-13+/t16-,17-,20-/m1/s1
InChIKeyAETOKBXKVBFSTR-VBRACAIISA-N
MW332.49 g/mol
LogP3.49
Rot. Bonds5

About (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide

(E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide (PubChem CID 44575909) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide
PubChem CID44575909
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCNC1=O
InChIInChI=1S/C20H32N2O2/c1-14(10-11-20(4)15(2)7-5-8-16(20)3)13-18(23)22-17-9-6-12-21-19(17)24/h7,13,16-17H,5-6,8-12H2,1-4H3,(H,21,24)(H,22,23)/b14-13+/t16-,17-,20-/m1/s1
InChIKeyAETOKBXKVBFSTR-VBRACAIISA-N
XLogP3.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 44575910
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CID 38028005
CID 38028005
CID 11046614
CID 11046614
CID 10042413
CID 10042413
CID 21032228
CID 21032228
CID 21297931
CID 21297931
CID 54024253
CID 54024253
CID 57838334
CID 57838334
CID 58649749
CID 58649749

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
The IUPAC name of (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide (CID 44575909) is (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide.
What is the SMILES notation for (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
The canonical SMILES for (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide is CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCNC1=O.
What is the InChIKey of (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
The InChIKey is AETOKBXKVBFSTR-VBRACAIISA-N. The full InChI is InChI=1S/C20H32N2O2/c1-14(10-11-20(4)15(2)7-5-8-16(20)3)13-18(23)22-17-9-6-12-21-19(17)24/h7,13,16-17H,5-6,8-12H2,1-4H3,(H,21,24)(H,22,23)/b14-13+/t16-,17-,20-/m1/s1.
What are the key properties of (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
(E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide has a molecular weight of 332.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide is sourced from PubChem (CID 44575909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).