1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

C26H28N6OS — CID 156526870

IUPAC1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C26H28N6OS/c1-17(24-11-20(16-34-24)22-6-4-3-5-18(22)13-27-2)30-26-23-12-21(8-7-19(23)14-29-31-26)32-10-9-28-15-25(32)33/h3-8,11-12,14,16-17,27-28H,9-10,13,15H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyDWQJSXNBRQLJMA-QGZVFWFLSA-N
MW472.62 g/mol
LogP4.19
Rot. Bonds7

About 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526870) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID156526870
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C26H28N6OS/c1-17(24-11-20(16-34-24)22-6-4-3-5-18(22)13-27-2)30-26-23-12-21(8-7-19(23)14-29-31-26)32-10-9-28-15-25(32)33/h3-8,11-12,14,16-17,27-28H,9-10,13,15H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyDWQJSXNBRQLJMA-QGZVFWFLSA-N
XLogP4.19
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526870) is 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1.
What is the InChIKey of 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is DWQJSXNBRQLJMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-17(24-11-20(16-34-24)22-6-4-3-5-18(22)13-27-2)30-26-23-12-21(8-7-19(23)14-29-31-26)32-10-9-28-15-25(32)33/h3-8,11-12,14,16-17,27-28H,9-10,13,15H2,1-2H3,(H,30,31)/t17-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 472.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).