N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

C26H25BrN6O — CID 46856170

IUPACN-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C26H25BrN6O/c27-20-4-3-5-21(17-20)29-25(34)18-32-12-14-33(15-13-32)26-23-7-2-1-6-22(23)24(30-31-26)16-19-8-10-28-11-9-19/h1-11,17H,12-16,18H2,(H,29,34)
InChIKeyAJTPAKDWPJVHDR-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.14
Rot. Bonds6

About N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46856170) has the molecular formula C26H25BrN6O and a molecular weight of 517.43 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46856170
Molecular FormulaC26H25BrN6O
Molecular Weight517.43 g/mol
Exact Mass516.13
IUPAC NameN-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C26H25BrN6O/c27-20-4-3-5-21(17-20)29-25(34)18-32-12-14-33(15-13-32)26-23-7-2-1-6-22(23)24(30-31-26)16-19-8-10-28-11-9-19/h1-11,17H,12-16,18H2,(H,29,34)
InChIKeyAJTPAKDWPJVHDR-UHFFFAOYSA-N
XLogP4.14
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46856170) is N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is AJTPAKDWPJVHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O/c27-20-4-3-5-21(17-20)29-25(34)18-32-12-14-33(15-13-32)26-23-7-2-1-6-22(23)24(30-31-26)16-19-8-10-28-11-9-19/h1-11,17H,12-16,18H2,(H,29,34).
What are the key properties of N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 517.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46856170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).