(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

C25H33N3O4S — CID 25101835

IUPAC(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OCC2(C)CC2)CC1
InChIInChI=1S/C25H33N3O4S/c1-25(12-13-25)18-32-24(29)28-14-10-21(11-15-28)27(2)17-19-4-9-23(26-16-19)20-5-7-22(8-6-20)33(3,30)31/h4-9,16,21H,10-15,17-18H2,1-3H3
InChIKeyWHXNYXVQRPRSTK-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.98
Rot. Bonds7

About (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 25101835) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID25101835
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OCC2(C)CC2)CC1
InChIInChI=1S/C25H33N3O4S/c1-25(12-13-25)18-32-24(29)28-14-10-21(11-15-28)27(2)17-19-4-9-23(26-16-19)20-5-7-22(8-6-20)33(3,30)31/h4-9,16,21H,10-15,17-18H2,1-3H3
InChIKeyWHXNYXVQRPRSTK-UHFFFAOYSA-N
XLogP3.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate 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 (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 25101835) is (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OCC2(C)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is WHXNYXVQRPRSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-25(12-13-25)18-32-24(29)28-14-10-21(11-15-28)27(2)17-19-4-9-23(26-16-19)20-5-7-22(8-6-20)33(3,30)31/h4-9,16,21H,10-15,17-18H2,1-3H3.
What are the key properties of (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25101835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).