(4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile

C14H18N4 — CID 91386106

IUPAC(4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C2CCCNC2)N=C(C)C(C#N)[C@H]1C
InChIInChI=1S/C14H18N4/c1-9-12(7-15)10(2)18-14(13(9)16-3)11-5-4-6-17-8-11/h9,11-12,17H,4-6,8H2,1-2H3/t9-,11?,12?/m1/s1
InChIKeyBOXKNSDOJGYQHG-OIKLOGQESA-N
MW242.33 g/mol
LogP2.37
Rot. Bonds1

About (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile

(4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 91386106) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile
PubChem CID91386106
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name(4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C2CCCNC2)N=C(C)C(C#N)[C@H]1C
InChIInChI=1S/C14H18N4/c1-9-12(7-15)10(2)18-14(13(9)16-3)11-5-4-6-17-8-11/h9,11-12,17H,4-6,8H2,1-2H3/t9-,11?,12?/m1/s1
InChIKeyBOXKNSDOJGYQHG-OIKLOGQESA-N
XLogP2.37
TPSA52.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile (CID 91386106) is (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C2CCCNC2)N=C(C)C(C#N)[C@H]1C.
What is the InChIKey of (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is BOXKNSDOJGYQHG-OIKLOGQESA-N. The full InChI is InChI=1S/C14H18N4/c1-9-12(7-15)10(2)18-14(13(9)16-3)11-5-4-6-17-8-11/h9,11-12,17H,4-6,8H2,1-2H3/t9-,11?,12?/m1/s1.
What are the key properties of (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile?
(4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 242.33 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 91386106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).