[(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone

C18H20N4O2 — CID 177022024

IUPAC[(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone
SMILESC=CC1=C(N=C)CCN(C(=O)c2nc3c(OC)cccc3[nH]2)[C@@H]1C
InChIInChI=1S/C18H20N4O2/c1-5-12-11(2)22(10-9-13(12)19-3)18(23)17-20-14-7-6-8-15(24-4)16(14)21-17/h5-8,11H,1,3,9-10H2,2,4H3,(H,20,21)/t11-/m1/s1
InChIKeyLXQJHDYSFWPYRJ-LLVKDONJSA-N
MW324.38 g/mol
LogP2.95
Rot. Bonds4

About [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone

[(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone (PubChem CID 177022024) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone
PubChem CID177022024
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name[(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone
SMILESC=CC1=C(N=C)CCN(C(=O)c2nc3c(OC)cccc3[nH]2)[C@@H]1C
InChIInChI=1S/C18H20N4O2/c1-5-12-11(2)22(10-9-13(12)19-3)18(23)17-20-14-7-6-8-15(24-4)16(14)21-17/h5-8,11H,1,3,9-10H2,2,4H3,(H,20,21)/t11-/m1/s1
InChIKeyLXQJHDYSFWPYRJ-LLVKDONJSA-N
XLogP2.95
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone (CID 177022024) is [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone is C=CC1=C(N=C)CCN(C(=O)c2nc3c(OC)cccc3[nH]2)[C@@H]1C.
What is the InChIKey of [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone?
The InChIKey is LXQJHDYSFWPYRJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-5-12-11(2)22(10-9-13(12)19-3)18(23)17-20-14-7-6-8-15(24-4)16(14)21-17/h5-8,11H,1,3,9-10H2,2,4H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone?
[(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone has a molecular weight of 324.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-5-ethenyl-6-methyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-(4-methoxy-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 177022024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).