2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone

C26H36N4O2 — CID 58284653

IUPAC2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone
SMILESC[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3cccc(NC[C@H]4CCOC(C)(C)C4)n3)ccn2)CN1
InChIInChI=1S/C26H36N4O2/c1-18-7-8-21(17-28-18)24(31)14-22-13-20(9-11-27-22)23-5-4-6-25(30-23)29-16-19-10-12-32-26(2,3)15-19/h4-6,9,11,13,18-19,21,28H,7-8,10,12,14-17H2,1-3H3,(H,29,30)/t18-,19+,21-/m1/s1
InChIKeyPVWTVBULVCSYJL-SVFBPWRDSA-N
MW436.60 g/mol
LogP4.26
Rot. Bonds7

About 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone

2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone (PubChem CID 58284653) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone
PubChem CID58284653
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone
SMILESC[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3cccc(NC[C@H]4CCOC(C)(C)C4)n3)ccn2)CN1
InChIInChI=1S/C26H36N4O2/c1-18-7-8-21(17-28-18)24(31)14-22-13-20(9-11-27-22)23-5-4-6-25(30-23)29-16-19-10-12-32-26(2,3)15-19/h4-6,9,11,13,18-19,21,28H,7-8,10,12,14-17H2,1-3H3,(H,29,30)/t18-,19+,21-/m1/s1
InChIKeyPVWTVBULVCSYJL-SVFBPWRDSA-N
XLogP4.26
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?
The IUPAC name of 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone (CID 58284653) is 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone.
What is the SMILES notation for 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?
The canonical SMILES for 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone is C[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3cccc(NC[C@H]4CCOC(C)(C)C4)n3)ccn2)CN1.
What is the InChIKey of 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?
The InChIKey is PVWTVBULVCSYJL-SVFBPWRDSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-18-7-8-21(17-28-18)24(31)14-22-13-20(9-11-27-22)23-5-4-6-25(30-23)29-16-19-10-12-32-26(2,3)15-19/h4-6,9,11,13,18-19,21,28H,7-8,10,12,14-17H2,1-3H3,(H,29,30)/t18-,19+,21-/m1/s1.
What are the key properties of 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?
2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone has a molecular weight of 436.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone is sourced from PubChem (CID 58284653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).