(3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one

C21H34N2O2 — CID 146608070

IUPAC(3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(CC)CCCN(C/C=C/C[C@]2(CC)CCCNC2=O)C1=O
InChIInChI=1S/C21H34N2O2/c1-4-11-21(6-3)14-10-17-23(19(21)25)16-8-7-12-20(5-2)13-9-15-22-18(20)24/h4,7-8H,1,5-6,9-17H2,2-3H3,(H,22,24)/b8-7+/t20-,21-/m1/s1
InChIKeyHQJXAEYNGVDQPT-DVFFMCNPSA-N
MW346.52 g/mol
LogP3.83
Rot. Bonds8

About (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one

(3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one (PubChem CID 146608070) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one
PubChem CID146608070
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name(3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(CC)CCCN(C/C=C/C[C@]2(CC)CCCNC2=O)C1=O
InChIInChI=1S/C21H34N2O2/c1-4-11-21(6-3)14-10-17-23(19(21)25)16-8-7-12-20(5-2)13-9-15-22-18(20)24/h4,7-8H,1,5-6,9-17H2,2-3H3,(H,22,24)/b8-7+/t20-,21-/m1/s1
InChIKeyHQJXAEYNGVDQPT-DVFFMCNPSA-N
XLogP3.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one (CID 146608070) is (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one is C=CC[C@]1(CC)CCCN(C/C=C/C[C@]2(CC)CCCNC2=O)C1=O.
What is the InChIKey of (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is HQJXAEYNGVDQPT-DVFFMCNPSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-4-11-21(6-3)14-10-17-23(19(21)25)16-8-7-12-20(5-2)13-9-15-22-18(20)24/h4,7-8H,1,5-6,9-17H2,2-3H3,(H,22,24)/b8-7+/t20-,21-/m1/s1.
What are the key properties of (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one?
(3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 346.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 146608070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).