ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate

C28H29N5O2 — CID 59240661

IUPACethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)nc1
InChIInChI=1S/C28H29N5O2/c1-3-35-28(34)22-13-14-26(29-18-22)33-16-15-32(19-20(33)2)27-24-12-8-7-11-23(24)25(30-31-27)17-21-9-5-4-6-10-21/h4-14,18,20H,3,15-17,19H2,1-2H3/t20-/m1/s1
InChIKeyAZTPRIPWSNDKNT-HXUWFJFHSA-N
MW467.57 g/mol
LogP4.51
Rot. Bonds6

About ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59240661) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID59240661
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Nameethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)nc1
InChIInChI=1S/C28H29N5O2/c1-3-35-28(34)22-13-14-26(29-18-22)33-16-15-32(19-20(33)2)27-24-12-8-7-11-23(24)25(30-31-27)17-21-9-5-4-6-10-21/h4-14,18,20H,3,15-17,19H2,1-2H3/t20-/m1/s1
InChIKeyAZTPRIPWSNDKNT-HXUWFJFHSA-N
XLogP4.51
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate (CID 59240661) is ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)nc1.
What is the InChIKey of ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AZTPRIPWSNDKNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-3-35-28(34)22-13-14-26(29-18-22)33-16-15-32(19-20(33)2)27-24-12-8-7-11-23(24)25(30-31-27)17-21-9-5-4-6-10-21/h4-14,18,20H,3,15-17,19H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2R)-4-(4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59240661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).