methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate

C25H27N5O3 — CID 71495430

IUPACmethyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cccnc2NC2CCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C25H27N5O3/c1-33-25(32)19-9-10-22(27-16-19)29-24(31)21-8-5-13-26-23(21)28-20-11-14-30(15-12-20)17-18-6-3-2-4-7-18/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H,26,28)(H,27,29,31)
InChIKeyOFYAEOQTEDAKMU-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.59
Rot. Bonds7

About methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate

methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate (PubChem CID 71495430) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate
PubChem CID71495430
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namemethyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cccnc2NC2CCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C25H27N5O3/c1-33-25(32)19-9-10-22(27-16-19)29-24(31)21-8-5-13-26-23(21)28-20-11-14-30(15-12-20)17-18-6-3-2-4-7-18/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H,26,28)(H,27,29,31)
InChIKeyOFYAEOQTEDAKMU-UHFFFAOYSA-N
XLogP3.59
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate (CID 71495430) is methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)c2cccnc2NC2CCN(Cc3ccccc3)CC2)nc1.
What is the InChIKey of methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate?
The InChIKey is OFYAEOQTEDAKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-25(32)19-9-10-22(27-16-19)29-24(31)21-8-5-13-26-23(21)28-20-11-14-30(15-12-20)17-18-6-3-2-4-7-18/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H,26,28)(H,27,29,31).
What are the key properties of methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate?
methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 71495430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).