1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline

C19H20N2 — CID 156629518

IUPAC1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline
SMILESCC(C)(C)c1ccnc(C=C2NC=Cc3ccccc32)c1
InChIInChI=1S/C19H20N2/c1-19(2,3)15-9-11-20-16(12-15)13-18-17-7-5-4-6-14(17)8-10-21-18/h4-13,21H,1-3H3
InChIKeyMKXYAOASXJBRHO-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.45
Rot. Bonds1

About 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline

1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline (PubChem CID 156629518) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline.

Molecular Properties

Compound Name1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline
PubChem CID156629518
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline
SMILESCC(C)(C)c1ccnc(C=C2NC=Cc3ccccc32)c1
InChIInChI=1S/C19H20N2/c1-19(2,3)15-9-11-20-16(12-15)13-18-17-7-5-4-6-14(17)8-10-21-18/h4-13,21H,1-3H3
InChIKeyMKXYAOASXJBRHO-UHFFFAOYSA-N
XLogP4.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline?
The IUPAC name of 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline (CID 156629518) is 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline.
What is the SMILES notation for 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline?
The canonical SMILES for 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline is CC(C)(C)c1ccnc(C=C2NC=Cc3ccccc32)c1.
What is the InChIKey of 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline?
The InChIKey is MKXYAOASXJBRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c1-19(2,3)15-9-11-20-16(12-15)13-18-17-7-5-4-6-14(17)8-10-21-18/h4-13,21H,1-3H3.
What are the key properties of 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline?
1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline has a molecular weight of 276.38 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2-pyridinyl)methylidene]-2H-isoquinoline is sourced from PubChem (CID 156629518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).