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

C21H25N3O2 — CID 68919584

IUPAC[5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC#N)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C21H25N3O2/c1-13(2)11-19-18(12-23-21(25)26)20(16-7-5-14(3)6-8-16)17(9-10-22)15(4)24-19/h5-8,13,23H,9,11-12H2,1-4H3,(H,25,26)
InChIKeyWODPOFKFKXDNHU-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.40
Rot. Bonds6

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

[5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 68919584) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
PubChem CID68919584
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC#N)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C21H25N3O2/c1-13(2)11-19-18(12-23-21(25)26)20(16-7-5-14(3)6-8-16)17(9-10-22)15(4)24-19/h5-8,13,23H,9,11-12H2,1-4H3,(H,25,26)
InChIKeyWODPOFKFKXDNHU-UHFFFAOYSA-N
XLogP4.40
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 51050448
CID 51050448
CID 51050449
CID 51050449
CID 57013858
CID 57013858
CID 67482070
CID 67482070
CID 67482072
CID 67482072
CID 89811156
CID 89811156
CID 89811159
CID 89811159
CID 129042191
CID 129042191
CID 139388274
CID 139388274
CID 146598168
CID 146598168
CID 166807773
CID 166807773
CID 168964863
CID 168964863

Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (CID 68919584) is [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is Cc1ccc(-c2c(CC#N)c(C)nc(CC(C)C)c2CNC(=O)O)cc1.
What is the InChIKey of [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is WODPOFKFKXDNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13(2)11-19-18(12-23-21(25)26)20(16-7-5-14(3)6-8-16)17(9-10-22)15(4)24-19/h5-8,13,23H,9,11-12H2,1-4H3,(H,25,26).
What are the key properties of [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
[5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 351.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68919584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).