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

C28H30N6O3 — CID 46856026

IUPACN-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)cc1OC
InChIInChI=1S/C28H30N6O3/c1-36-25-8-7-21(18-26(25)37-2)30-27(35)19-33-13-15-34(16-14-33)28-23-6-4-3-5-22(23)24(31-32-28)17-20-9-11-29-12-10-20/h3-12,18H,13-17,19H2,1-2H3,(H,30,35)
InChIKeyVEABMMZGYVNHGF-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.39
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46856026) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46856026
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)cc1OC
InChIInChI=1S/C28H30N6O3/c1-36-25-8-7-21(18-26(25)37-2)30-27(35)19-33-13-15-34(16-14-33)28-23-6-4-3-5-22(23)24(31-32-28)17-20-9-11-29-12-10-20/h3-12,18H,13-17,19H2,1-2H3,(H,30,35)
InChIKeyVEABMMZGYVNHGF-UHFFFAOYSA-N
XLogP3.39
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46856026) is N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is COc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is VEABMMZGYVNHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-36-25-8-7-21(18-26(25)37-2)30-27(35)19-33-13-15-34(16-14-33)28-23-6-4-3-5-22(23)24(31-32-28)17-20-9-11-29-12-10-20/h3-12,18H,13-17,19H2,1-2H3,(H,30,35).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 498.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46856026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).