(5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one

C15H26N2O — CID 125165496

IUPAC(5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one
SMILESC=CCN1CC[C@@H](N2CCC(C)CC2)CCC1=O
InChIInChI=1S/C15H26N2O/c1-3-9-17-12-8-14(4-5-15(17)18)16-10-6-13(2)7-11-16/h3,13-14H,1,4-12H2,2H3/t14-/m0/s1
InChIKeyJCJSLVRNOIWKII-AWEZNQCLSA-N
MW250.39 g/mol
LogP2.29
Rot. Bonds3

About (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one

(5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one (PubChem CID 125165496) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one.

Molecular Properties

Compound Name(5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one
PubChem CID125165496
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one
SMILESC=CCN1CC[C@@H](N2CCC(C)CC2)CCC1=O
InChIInChI=1S/C15H26N2O/c1-3-9-17-12-8-14(4-5-15(17)18)16-10-6-13(2)7-11-16/h3,13-14H,1,4-12H2,2H3/t14-/m0/s1
InChIKeyJCJSLVRNOIWKII-AWEZNQCLSA-N
XLogP2.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.29
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 (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one?
The IUPAC name of (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one (CID 125165496) is (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one.
What is the SMILES notation for (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one?
The canonical SMILES for (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one is C=CCN1CC[C@@H](N2CCC(C)CC2)CCC1=O.
What is the InChIKey of (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one?
The InChIKey is JCJSLVRNOIWKII-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26N2O/c1-3-9-17-12-8-14(4-5-15(17)18)16-10-6-13(2)7-11-16/h3,13-14H,1,4-12H2,2H3/t14-/m0/s1.
What are the key properties of (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one?
(5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one has a molecular weight of 250.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one is sourced from PubChem (CID 125165496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).