(1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C19H19N3O — CID 46890952

IUPAC(1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)cn1
InChIInChI=1S/C19H19N3O/c1-21-11-17-9-16(21)12-22(17)19-5-3-15(10-20-19)13-2-4-18-14(8-13)6-7-23-18/h2-8,10,16-17H,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyUYSJVSDAZQUFEH-IRXDYDNUSA-N
MW305.38 g/mol
LogP3.39
Rot. Bonds2

About (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 46890952) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID46890952
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name(1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)cn1
InChIInChI=1S/C19H19N3O/c1-21-11-17-9-16(21)12-22(17)19-5-3-15(10-20-19)13-2-4-18-14(8-13)6-7-23-18/h2-8,10,16-17H,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyUYSJVSDAZQUFEH-IRXDYDNUSA-N
XLogP3.39
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 46890952) is (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)cn1.
What is the InChIKey of (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UYSJVSDAZQUFEH-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19N3O/c1-21-11-17-9-16(21)12-22(17)19-5-3-15(10-20-19)13-2-4-18-14(8-13)6-7-23-18/h2-8,10,16-17H,9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 305.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[5-(1-benzofuran-5-yl)-2-pyridinyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 46890952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).