6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C28H30N6O — CID 91590248

IUPAC6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(CCCN2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C28H30N6O/c29-27(35)22-12-13-23(30-20-22)9-6-14-33-15-17-34(18-16-33)28-25-11-5-4-10-24(25)26(31-32-28)19-21-7-2-1-3-8-21/h1-5,7-8,10-13,20H,6,9,14-19H2,(H2,29,35)
InChIKeyRSIWMXVSCFTVOR-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.47
Rot. Bonds8

About 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide

6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 91590248) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID91590248
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(CCCN2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C28H30N6O/c29-27(35)22-12-13-23(30-20-22)9-6-14-33-15-17-34(18-16-33)28-25-11-5-4-10-24(25)26(31-32-28)19-21-7-2-1-3-8-21/h1-5,7-8,10-13,20H,6,9,14-19H2,(H2,29,35)
InChIKeyRSIWMXVSCFTVOR-UHFFFAOYSA-N
XLogP3.47
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 91590248) is 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide is NC(=O)c1ccc(CCCN2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is RSIWMXVSCFTVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c29-27(35)22-12-13-23(30-20-22)9-6-14-33-15-17-34(18-16-33)28-25-11-5-4-10-24(25)26(31-32-28)19-21-7-2-1-3-8-21/h1-5,7-8,10-13,20H,6,9,14-19H2,(H2,29,35).
What are the key properties of 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 91590248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).