4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C18H29N3O — CID 70754857

IUPAC4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(C(O)CC(C)C)CC2)cc(C#N)n1C
InChIInChI=1S/C18H29N3O/c1-13(2)9-18(22)15-5-7-21(8-6-15)12-16-10-17(11-19)20(4)14(16)3/h10,13,15,18,22H,5-9,12H2,1-4H3
InChIKeyAMGSMDDTNVBYFN-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.82
Rot. Bonds5

About 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 70754857) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID70754857
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(C(O)CC(C)C)CC2)cc(C#N)n1C
InChIInChI=1S/C18H29N3O/c1-13(2)9-18(22)15-5-7-21(8-6-15)12-16-10-17(11-19)20(4)14(16)3/h10,13,15,18,22H,5-9,12H2,1-4H3
InChIKeyAMGSMDDTNVBYFN-UHFFFAOYSA-N
XLogP2.82
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 70754857) is 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCC(C(O)CC(C)C)CC2)cc(C#N)n1C.
What is the InChIKey of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is AMGSMDDTNVBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13(2)9-18(22)15-5-7-21(8-6-15)12-16-10-17(11-19)20(4)14(16)3/h10,13,15,18,22H,5-9,12H2,1-4H3.
What are the key properties of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 303.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 70754857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).