(1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C16H25N3 — CID 176737131

IUPAC(1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCc1nc(N2C[C@@H]3C[C@H]2CN3C)ccc1C(C)C
InChIInChI=1S/C16H25N3/c1-5-15-14(11(2)3)6-7-16(17-15)19-10-12-8-13(19)9-18(12)4/h6-7,11-13H,5,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyUBOHKCGYNXCZQJ-STQMWFEESA-N
MW259.40 g/mol
LogP2.66
Rot. Bonds3

About (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176737131) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176737131
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name(1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCc1nc(N2C[C@@H]3C[C@H]2CN3C)ccc1C(C)C
InChIInChI=1S/C16H25N3/c1-5-15-14(11(2)3)6-7-16(17-15)19-10-12-8-13(19)9-18(12)4/h6-7,11-13H,5,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyUBOHKCGYNXCZQJ-STQMWFEESA-N
XLogP2.66
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 176737131) is (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CCc1nc(N2C[C@@H]3C[C@H]2CN3C)ccc1C(C)C.
What is the InChIKey of (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UBOHKCGYNXCZQJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N3/c1-5-15-14(11(2)3)6-7-16(17-15)19-10-12-8-13(19)9-18(12)4/h6-7,11-13H,5,8-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 259.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(6-ethyl-5-propan-2-yl-2-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176737131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).