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

C27H27N5O2 — CID 127043209

IUPACethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C27H27N5O2/c1-2-34-27(33)20-12-13-25(28-17-20)29-21-14-15-32(18-21)26-23-11-7-6-10-22(23)24(30-31-26)16-19-8-4-3-5-9-19/h3-13,17,21H,2,14-16,18H2,1H3,(H,28,29)
InChIKeyWVGQAEPMWWIUMH-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.48
Rot. Bonds7

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

ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 127043209) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID127043209
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Nameethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C27H27N5O2/c1-2-34-27(33)20-12-13-25(28-17-20)29-21-14-15-32(18-21)26-23-11-7-6-10-22(23)24(30-31-26)16-19-8-4-3-5-9-19/h3-13,17,21H,2,14-16,18H2,1H3,(H,28,29)
InChIKeyWVGQAEPMWWIUMH-UHFFFAOYSA-N
XLogP4.48
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.48
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)pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate (CID 127043209) is ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1.
What is the InChIKey of ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is WVGQAEPMWWIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-34-27(33)20-12-13-25(28-17-20)29-21-14-15-32(18-21)26-23-11-7-6-10-22(23)24(30-31-26)16-19-8-4-3-5-9-19/h3-13,17,21H,2,14-16,18H2,1H3,(H,28,29).
What are the key properties of ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.48, 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)pyrrolidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 127043209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).