2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C25H32ClN3O3 — CID 157171682

IUPAC2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESCC1(C)COC[C@H](CNc2cccc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)c2)O1
InChIInChI=1S/C25H32ClN3O3/c1-25(2)16-31-15-21(32-25)13-28-19-7-3-5-17(9-19)22-10-20(29-14-23(22)26)11-24(30)18-6-4-8-27-12-18/h3,5,7,9-10,14,18,21,27-28H,4,6,8,11-13,15-16H2,1-2H3/t18-,21+/m1/s1
InChIKeyLMKSKKNZXYCKKD-NQIIRXRSSA-N
MW458.00 g/mol
LogP4.12
Rot. Bonds7

About 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 157171682) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
PubChem CID157171682
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESCC1(C)COC[C@H](CNc2cccc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)c2)O1
InChIInChI=1S/C25H32ClN3O3/c1-25(2)16-31-15-21(32-25)13-28-19-7-3-5-17(9-19)22-10-20(29-14-23(22)26)11-24(30)18-6-4-8-27-12-18/h3,5,7,9-10,14,18,21,27-28H,4,6,8,11-13,15-16H2,1-2H3/t18-,21+/m1/s1
InChIKeyLMKSKKNZXYCKKD-NQIIRXRSSA-N
XLogP4.12
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[5-chloro-4-[3-(cyclopropylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 157366170
2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 158548925
2-[5-chloro-4-[6-[[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284507
2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 161170487
2-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159699648
2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone
CID 146866515
2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284529
2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159207453
2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
CID 159608998
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone
CID 159888925
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
CID 160595387
2-[5-chloro-4-(6-morpholin-4-yl-2-pyridinyl)-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284665

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 157171682) is 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is CC1(C)COC[C@H](CNc2cccc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)c2)O1.
What is the InChIKey of 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The InChIKey is LMKSKKNZXYCKKD-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-25(2)16-31-15-21(32-25)13-28-19-7-3-5-17(9-19)22-10-20(29-14-23(22)26)11-24(30)18-6-4-8-27-12-18/h3,5,7,9-10,14,18,21,27-28H,4,6,8,11-13,15-16H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 458.00 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 157171682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).