4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

C20H25N3O — CID 95706815

IUPAC4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC[C@@H]2CCc2cccc(O)c2)cc1C#N
InChIInChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-10-3-2-6-18(23)9-8-16-5-4-7-20(24)12-16/h4-5,7,11-12,14,18,24H,2-3,6,8-10,15H2,1H3/t18-/m1/s1
InChIKeyQIFRQQUWCQXCBF-GOSISDBHSA-N
MW323.44 g/mol
LogP3.59
Rot. Bonds5

About 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 95706815) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID95706815
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2CCCC[C@@H]2CCc2cccc(O)c2)cc1C#N
InChIInChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-10-3-2-6-18(23)9-8-16-5-4-7-20(24)12-16/h4-5,7,11-12,14,18,24H,2-3,6,8-10,15H2,1H3/t18-/m1/s1
InChIKeyQIFRQQUWCQXCBF-GOSISDBHSA-N
XLogP3.59
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile (CID 95706815) is 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CN2CCCC[C@@H]2CCc2cccc(O)c2)cc1C#N.
What is the InChIKey of 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is QIFRQQUWCQXCBF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-10-3-2-6-18(23)9-8-16-5-4-7-20(24)12-16/h4-5,7,11-12,14,18,24H,2-3,6,8-10,15H2,1H3/t18-/m1/s1.
What are the key properties of 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 95706815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).