[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid

C22H27N3O2 — CID 68917205

IUPAC[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC#N)c(C)nc(CC(C)(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C22H27N3O2/c1-14-6-8-16(9-7-14)20-17(10-11-23)15(2)25-19(12-22(3,4)5)18(20)13-24-21(26)27/h6-9,24H,10,12-13H2,1-5H3,(H,26,27)
InChIKeyIMCRXBIAGNAYAT-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.79
Rot. Bonds5

About [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid

[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 68917205) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
PubChem CID68917205
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC#N)c(C)nc(CC(C)(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C22H27N3O2/c1-14-6-8-16(9-7-14)20-17(10-11-23)15(2)25-19(12-22(3,4)5)18(20)13-24-21(26)27/h6-9,24H,10,12-13H2,1-5H3,(H,26,27)
InChIKeyIMCRXBIAGNAYAT-UHFFFAOYSA-N
XLogP4.79
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (CID 68917205) is [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is Cc1ccc(-c2c(CC#N)c(C)nc(CC(C)(C)C)c2CNC(=O)O)cc1.
What is the InChIKey of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is IMCRXBIAGNAYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14-6-8-16(9-7-14)20-17(10-11-23)15(2)25-19(12-22(3,4)5)18(20)13-24-21(26)27/h6-9,24H,10,12-13H2,1-5H3,(H,26,27).
What are the key properties of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 365.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68917205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).