(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

C20H22N4O2 — CID 95200466

IUPAC(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(-n2cccc2)ccc1O)N1CCC[C@@H](Cn2ccnc2)C1
InChIInChI=1S/C20H22N4O2/c25-19-6-5-17(23-8-1-2-9-23)12-18(19)20(26)24-10-3-4-16(14-24)13-22-11-7-21-15-22/h1-2,5-9,11-12,15-16,25H,3-4,10,13-14H2/t16-/m0/s1
InChIKeyDLZACSPCOZZBTK-INIZCTEOSA-N
MW350.42 g/mol
LogP2.93
Rot. Bonds4

About (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 95200466) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID95200466
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(-n2cccc2)ccc1O)N1CCC[C@@H](Cn2ccnc2)C1
InChIInChI=1S/C20H22N4O2/c25-19-6-5-17(23-8-1-2-9-23)12-18(19)20(26)24-10-3-4-16(14-24)13-22-11-7-21-15-22/h1-2,5-9,11-12,15-16,25H,3-4,10,13-14H2/t16-/m0/s1
InChIKeyDLZACSPCOZZBTK-INIZCTEOSA-N
XLogP2.93
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 90650856
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 56757255
4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56719419
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95225853
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 97116810
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 97206767
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 72923772
[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 126431232
[6-(azepan-1-yl)-3-pyridinyl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 45228830
[6-(2-hydroxyethylamino)-3-pyridinyl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 56748072
[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 110244283
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
CID 97132287

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (CID 95200466) is (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1cc(-n2cccc2)ccc1O)N1CCC[C@@H](Cn2ccnc2)C1.
What is the InChIKey of (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is DLZACSPCOZZBTK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-6-5-17(23-8-1-2-9-23)12-18(19)20(26)24-10-3-4-16(14-24)13-22-11-7-21-15-22/h1-2,5-9,11-12,15-16,25H,3-4,10,13-14H2/t16-/m0/s1.
What are the key properties of (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
(2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 350.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-pyrrol-1-ylphenyl)-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 95200466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).