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

C22H25ClN4O4 — CID 140894117

IUPACmethyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2cccc(Cl)c2)nc1
InChIInChI=1S/C22H25ClN4O4/c1-30-21(28)16-5-6-18(24-12-16)13-27(19-4-2-3-17(23)11-19)22(29)26-9-7-25(8-10-26)20-14-31-15-20/h2-6,11-12,20H,7-10,13-15H2,1H3
InChIKeyRUTYZUNJYUSLTI-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.66
Rot. Bonds5

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

methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (PubChem CID 140894117) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
PubChem CID140894117
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Namemethyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2cccc(Cl)c2)nc1
InChIInChI=1S/C22H25ClN4O4/c1-30-21(28)16-5-6-18(24-12-16)13-27(19-4-2-3-17(23)11-19)22(29)26-9-7-25(8-10-26)20-14-31-15-20/h2-6,11-12,20H,7-10,13-15H2,1H3
InChIKeyRUTYZUNJYUSLTI-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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (CID 140894117) is methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2cccc(Cl)c2)nc1.
What is the InChIKey of methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The InChIKey is RUTYZUNJYUSLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-30-21(28)16-5-6-18(24-12-16)13-27(19-4-2-3-17(23)11-19)22(29)26-9-7-25(8-10-26)20-14-31-15-20/h2-6,11-12,20H,7-10,13-15H2,1H3.
What are the key properties of methyl 6-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
methyl 6-[(3-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-[(3-chloro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 140894117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).