methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

C22H25ClN4O4 — CID 134584559

IUPACmethyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H25ClN4O4/c1-30-21(28)16-2-5-18(24-12-16)13-27(19-6-3-17(23)4-7-19)22(29)26-10-8-25(9-11-26)20-14-31-15-20/h2-7,12,20H,8-11,13-15H2,1H3
InChIKeyOSLVJEYIJDGGAK-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.66
Rot. Bonds5

About methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (PubChem CID 134584559) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
PubChem CID134584559
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Namemethyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H25ClN4O4/c1-30-21(28)16-2-5-18(24-12-16)13-27(19-6-3-17(23)4-7-19)22(29)26-10-8-25(9-11-26)20-14-31-15-20/h2-7,12,20H,8-11,13-15H2,1H3
InChIKeyOSLVJEYIJDGGAK-UHFFFAOYSA-N
XLogP2.66
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-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 methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (CID 134584559) is methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(Cl)cc2)nc1.
What is the InChIKey of methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The InChIKey is OSLVJEYIJDGGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-30-21(28)16-2-5-18(24-12-16)13-27(19-6-3-17(23)4-7-19)22(29)26-10-8-25(9-11-26)20-14-31-15-20/h2-7,12,20H,8-11,13-15H2,1H3.
What are the key properties of methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 134584559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).