1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone

C22H33ClN4O2 — CID 139532855

IUPAC1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCC(C(C)(C)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C22H33ClN4O2/c1-5-26(6-2)14-19(28)27-9-7-16(8-10-27)22(3,4)21(29)18-12-17(23)11-15-13-24-25-20(15)18/h11-13,16,21,29H,5-10,14H2,1-4H3,(H,24,25)/t21-/m1/s1
InChIKeyPHTKXKZIYFENFC-OAQYLSRUSA-N
MW420.99 g/mol
LogP3.86
Rot. Bonds7

About 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone

1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone (PubChem CID 139532855) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone
PubChem CID139532855
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCC(C(C)(C)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C22H33ClN4O2/c1-5-26(6-2)14-19(28)27-9-7-16(8-10-27)22(3,4)21(29)18-12-17(23)11-15-13-24-25-20(15)18/h11-13,16,21,29H,5-10,14H2,1-4H3,(H,24,25)/t21-/m1/s1
InChIKeyPHTKXKZIYFENFC-OAQYLSRUSA-N
XLogP3.86
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
The IUPAC name of 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone (CID 139532855) is 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone.
What is the SMILES notation for 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
The canonical SMILES for 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1CCC(C(C)(C)[C@H](O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
The InChIKey is PHTKXKZIYFENFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H33ClN4O2/c1-5-26(6-2)14-19(28)27-9-7-16(8-10-27)22(3,4)21(29)18-12-17(23)11-15-13-24-25-20(15)18/h11-13,16,21,29H,5-10,14H2,1-4H3,(H,24,25)/t21-/m1/s1.
What are the key properties of 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone has a molecular weight of 420.99 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 139532855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).