[(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone

C17H31N3O2 — CID 171359256

IUPAC[(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CCCNCC1)N1CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C17H31N3O2/c21-16-6-12-19(13-7-16)15-4-10-20(11-5-15)17(22)14-2-1-8-18-9-3-14/h14-16,18,21H,1-13H2/t14-/m0/s1
InChIKeyBHPHZVRZNKTXFM-AWEZNQCLSA-N
MW309.45 g/mol
LogP0.82
Rot. Bonds2

About [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone

[(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone (PubChem CID 171359256) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
PubChem CID171359256
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name[(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CCCNCC1)N1CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C17H31N3O2/c21-16-6-12-19(13-7-16)15-4-10-20(11-5-15)17(22)14-2-1-8-18-9-3-14/h14-16,18,21H,1-13H2/t14-/m0/s1
InChIKeyBHPHZVRZNKTXFM-AWEZNQCLSA-N
XLogP0.82
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone (CID 171359256) is [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone is O=C([C@H]1CCCNCC1)N1CCC(N2CCC(O)CC2)CC1.
What is the InChIKey of [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is BHPHZVRZNKTXFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H31N3O2/c21-16-6-12-19(13-7-16)15-4-10-20(11-5-15)17(22)14-2-1-8-18-9-3-14/h14-16,18,21H,1-13H2/t14-/m0/s1.
What are the key properties of [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
[(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 309.45 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-azepan-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 171359256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).