(1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

C18H21N3O — CID 18640952

IUPAC(1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCOc1cccnc1N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C18H21N3O/c1-22-17-8-5-9-19-18(17)21-13-15-10-16(21)12-20(15)11-14-6-3-2-4-7-14/h2-9,15-16H,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyLSKSZUUXYCVILZ-HOTGVXAUSA-N
MW295.39 g/mol
LogP2.55
Rot. Bonds4

About (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 18640952) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID18640952
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCOc1cccnc1N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C18H21N3O/c1-22-17-8-5-9-19-18(17)21-13-15-10-16(21)12-20(15)11-14-6-3-2-4-7-14/h2-9,15-16H,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyLSKSZUUXYCVILZ-HOTGVXAUSA-N
XLogP2.55
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (CID 18640952) is (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is COc1cccnc1N1C[C@@H]2C[C@H]1CN2Cc1ccccc1.
What is the InChIKey of (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LSKSZUUXYCVILZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21N3O/c1-22-17-8-5-9-19-18(17)21-13-15-10-16(21)12-20(15)11-14-6-3-2-4-7-14/h2-9,15-16H,10-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 295.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 18640952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).