[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone

C16H23N3O2 — CID 97139764

IUPAC[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESC=CC[C@@]1(CO)CCCN(C(=O)c2ccnc(NC)c2)C1
InChIInChI=1S/C16H23N3O2/c1-3-6-16(12-20)7-4-9-19(11-16)15(21)13-5-8-18-14(10-13)17-2/h3,5,8,10,20H,1,4,6-7,9,11-12H2,2H3,(H,17,18)/t16-/m1/s1
InChIKeyBGNLPZIALUFRFN-MRXNPFEDSA-N
MW289.38 g/mol
LogP1.91
Rot. Bonds5

About [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone

[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone (PubChem CID 97139764) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
PubChem CID97139764
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESC=CC[C@@]1(CO)CCCN(C(=O)c2ccnc(NC)c2)C1
InChIInChI=1S/C16H23N3O2/c1-3-6-16(12-20)7-4-9-19(11-16)15(21)13-5-8-18-14(10-13)17-2/h3,5,8,10,20H,1,4,6-7,9,11-12H2,2H3,(H,17,18)/t16-/m1/s1
InChIKeyBGNLPZIALUFRFN-MRXNPFEDSA-N
XLogP1.91
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone (CID 97139764) is [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone is C=CC[C@@]1(CO)CCCN(C(=O)c2ccnc(NC)c2)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The InChIKey is BGNLPZIALUFRFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-6-16(12-20)7-4-9-19(11-16)15(21)13-5-8-18-14(10-13)17-2/h3,5,8,10,20H,1,4,6-7,9,11-12H2,2H3,(H,17,18)/t16-/m1/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone has a molecular weight of 289.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 97139764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).