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

C24H31N3O2 — CID 68917631

IUPAC[5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC#N)c(CC(C)C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C24H31N3O2/c1-15(2)12-21-19(10-11-25)23(18-8-6-17(5)7-9-18)20(14-26-24(28)29)22(27-21)13-16(3)4/h6-9,15-16,26H,10,12-14H2,1-5H3,(H,28,29)
InChIKeyGNRIOFJRRNCRRT-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.29
Rot. Bonds8

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

[5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 68917631) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
PubChem CID68917631
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name[5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC#N)c(CC(C)C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C24H31N3O2/c1-15(2)12-21-19(10-11-25)23(18-8-6-17(5)7-9-18)20(14-26-24(28)29)22(27-21)13-16(3)4/h6-9,15-16,26H,10,12-14H2,1-5H3,(H,28,29)
InChIKeyGNRIOFJRRNCRRT-UHFFFAOYSA-N
XLogP5.29
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(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

Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (CID 68917631) is [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is Cc1ccc(-c2c(CC#N)c(CC(C)C)nc(CC(C)C)c2CNC(=O)O)cc1.
What is the InChIKey of [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is GNRIOFJRRNCRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-15(2)12-21-19(10-11-25)23(18-8-6-17(5)7-9-18)20(14-26-24(28)29)22(27-21)13-16(3)4/h6-9,15-16,26H,10,12-14H2,1-5H3,(H,28,29).
What are the key properties of [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
[5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 393.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68917631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).