ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate

C28H29N5O2 — CID 127043396

IUPACethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C28H29N5O2/c1-2-35-28(34)21-14-15-26(29-18-21)30-22-11-8-16-33(19-22)27-24-13-7-6-12-23(24)25(31-32-27)17-20-9-4-3-5-10-20/h3-7,9-10,12-15,18,22H,2,8,11,16-17,19H2,1H3,(H,29,30)
InChIKeyNOCKVDASHXHPMZ-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.87
Rot. Bonds7

About ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate

ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 127043396) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID127043396
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Nameethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C28H29N5O2/c1-2-35-28(34)21-14-15-26(29-18-21)30-22-11-8-16-33(19-22)27-24-13-7-6-12-23(24)25(31-32-27)17-20-9-4-3-5-10-20/h3-7,9-10,12-15,18,22H,2,8,11,16-17,19H2,1H3,(H,29,30)
InChIKeyNOCKVDASHXHPMZ-UHFFFAOYSA-N
XLogP4.87
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate (CID 127043396) is ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NC2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1.
What is the InChIKey of ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is NOCKVDASHXHPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-2-35-28(34)21-14-15-26(29-18-21)30-22-11-8-16-33(19-22)27-24-13-7-6-12-23(24)25(31-32-27)17-20-9-4-3-5-10-20/h3-7,9-10,12-15,18,22H,2,8,11,16-17,19H2,1H3,(H,29,30).
What are the key properties of ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate?
ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 127043396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).