3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one

C20H28N4O2 — CID 95893607

IUPAC3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cnc2ccccc21)N1CCC(N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C20H28N4O2/c25-17-4-3-10-23(14-17)16-7-11-22(12-8-16)20(26)9-13-24-15-21-18-5-1-2-6-19(18)24/h1-2,5-6,15-17,25H,3-4,7-14H2/t17-/m0/s1
InChIKeyRMTSTPMBNJMRST-KRWDZBQOSA-N
MW356.47 g/mol
LogP1.87
Rot. Bonds4

About 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one

3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 95893607) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID95893607
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cnc2ccccc21)N1CCC(N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C20H28N4O2/c25-17-4-3-10-23(14-17)16-7-11-22(12-8-16)20(26)9-13-24-15-21-18-5-1-2-6-19(18)24/h1-2,5-6,15-17,25H,3-4,7-14H2/t17-/m0/s1
InChIKeyRMTSTPMBNJMRST-KRWDZBQOSA-N
XLogP1.87
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one (CID 95893607) is 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one is O=C(CCn1cnc2ccccc21)N1CCC(N2CCC[C@H](O)C2)CC1.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RMTSTPMBNJMRST-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-17-4-3-10-23(14-17)16-7-11-22(12-8-16)20(26)9-13-24-15-21-18-5-1-2-6-19(18)24/h1-2,5-6,15-17,25H,3-4,7-14H2/t17-/m0/s1.
What are the key properties of 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one?
3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95893607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).