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

C27H30N6OS — CID 170265060

IUPAC1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1cc(C)ccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C27H30N6OS/c1-17-4-7-23(20(10-17)13-28-3)21-11-25(35-16-21)18(2)31-27-24-12-22(6-5-19(24)14-30-32-27)33-9-8-29-15-26(33)34/h4-7,10-12,14,16,18,28-29H,8-9,13,15H2,1-3H3,(H,31,32)/t18-/m1/s1
InChIKeyLYPAADPJLIIJQC-GOSISDBHSA-N
MW486.65 g/mol
LogP4.50
Rot. Bonds7

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

1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 170265060) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID170265060
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1cc(C)ccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C27H30N6OS/c1-17-4-7-23(20(10-17)13-28-3)21-11-25(35-16-21)18(2)31-27-24-12-22(6-5-19(24)14-30-32-27)33-9-8-29-15-26(33)34/h4-7,10-12,14,16,18,28-29H,8-9,13,15H2,1-3H3,(H,31,32)/t18-/m1/s1
InChIKeyLYPAADPJLIIJQC-GOSISDBHSA-N
XLogP4.50
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.50
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-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 170265060) is 1-[4-[[(1R)-1-[4-[4-methyl-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-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is CNCc1cc(C)ccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1.
What is the InChIKey of 1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is LYPAADPJLIIJQC-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-17-4-7-23(20(10-17)13-28-3)21-11-25(35-16-21)18(2)31-27-24-12-22(6-5-19(24)14-30-32-27)33-9-8-29-15-26(33)34/h4-7,10-12,14,16,18,28-29H,8-9,13,15H2,1-3H3,(H,31,32)/t18-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
1-[4-[[(1R)-1-[4-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 486.65 g/mol, XLogP of 4.50, 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-[4-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 170265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).