1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane

C56H75Cl4N13O — CID 157336167

IUPAC1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane
SMILESC.CCN(CC)CC.C[C@@H]1CN(C(=O)c2ccccc2)[C@@H](C)CN1c1nnc(Cl)c2ccccc12.C[C@@H]1CN[C@@H](C)CN1.C[C@@H]1CN[C@@H](C)CN1c1nnc(Cl)c2ccccc12.Clc1nnc(Cl)c2ccccc12
InChIInChI=1S/C21H21ClN4O.C14H17ClN4.C8H4Cl2N2.C6H14N2.C6H15N.CH4/c1-14-13-26(21(27)16-8-4-3-5-9-16)15(2)12-25(14)20-18-11-7-6-10-17(18)19(22)23-24-20;1-9-8-19(10(2)7-16-9)14-12-6-4-3-5-11(12)13(15)17-18-14;9-7-5-3-1-2-4-6(5)8(10)12-11-7;1-5-3-8-6(2)4-7-5;1-4-7(5-2)6-3;/h3-11,14-15H,12-13H2,1-2H3;3-6,9-10,16H,7-8H2,1-2H3;1-4H;5-8H,3-4H2,1-2H3;4-6H2,1-3H3;1H4/t14-,15+;9-,10+;;5-,6+;;/m10..../s1
InChIKeyBFWAOXPQZZSBPE-NFCCBMEESA-N
MW1088.12 g/mol
LogP11.37
Rot. Bonds6

About 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane

1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane (PubChem CID 157336167) has the molecular formula C56H75Cl4N13O and a molecular weight of 1088.12 g/mol. Its IUPAC name is 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane.

Molecular Properties

Compound Name1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane
PubChem CID157336167
Molecular FormulaC56H75Cl4N13O
Molecular Weight1088.12 g/mol
Exact Mass1085.50
IUPAC Name1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane
SMILESC.CCN(CC)CC.C[C@@H]1CN(C(=O)c2ccccc2)[C@@H](C)CN1c1nnc(Cl)c2ccccc12.C[C@@H]1CN[C@@H](C)CN1.C[C@@H]1CN[C@@H](C)CN1c1nnc(Cl)c2ccccc12.Clc1nnc(Cl)c2ccccc12
InChIInChI=1S/C21H21ClN4O.C14H17ClN4.C8H4Cl2N2.C6H14N2.C6H15N.CH4/c1-14-13-26(21(27)16-8-4-3-5-9-16)15(2)12-25(14)20-18-11-7-6-10-17(18)19(22)23-24-20;1-9-8-19(10(2)7-16-9)14-12-6-4-3-5-11(12)13(15)17-18-14;9-7-5-3-1-2-4-6(5)8(10)12-11-7;1-5-3-8-6(2)4-7-5;1-4-7(5-2)6-3;/h3-11,14-15H,12-13H2,1-2H3;3-6,9-10,16H,7-8H2,1-2H3;1-4H;5-8H,3-4H2,1-2H3;4-6H2,1-3H3;1H4/t14-,15+;9-,10+;;5-,6+;;/m10..../s1
InChIKeyBFWAOXPQZZSBPE-NFCCBMEESA-N
XLogP11.37
TPSA143.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.12
LogP ≤ 511.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane with MolForge

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Related Compounds

(R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891199
(S)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-2-methylpiperazin-1-yl)(phenyl)methanone
CID 46891165
(4-(4-(4-Chlorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46890992
(4-(4-(2-Chlorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891105
[(2S)-4-(4-chloro-7-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 57581530
[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 57581548
[(3R)-4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 57581551
[(3R)-4-(4-chloro-6-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 57581560
N-(1-(4-chlorophthalazin-1-yl)piperidin-4-yl)-N-methyl-2-(trifluoromethyl) benzamide
CID 58157134
[4-(4-Chloro-7-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 76610691
[4-(4-Chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 76610693
[4-(4-Chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 76610694

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane?
The IUPAC name of 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane (CID 157336167) is 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane.
What is the SMILES notation for 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane?
The canonical SMILES for 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane is C.CCN(CC)CC.C[C@@H]1CN(C(=O)c2ccccc2)[C@@H](C)CN1c1nnc(Cl)c2ccccc12.C[C@@H]1CN[C@@H](C)CN1.C[C@@H]1CN[C@@H](C)CN1c1nnc(Cl)c2ccccc12.Clc1nnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane?
The InChIKey is BFWAOXPQZZSBPE-NFCCBMEESA-N. The full InChI is InChI=1S/C21H21ClN4O.C14H17ClN4.C8H4Cl2N2.C6H14N2.C6H15N.CH4/c1-14-13-26(21(27)16-8-4-3-5-9-16)15(2)12-25(14)20-18-11-7-6-10-17(18)19(22)23-24-20;1-9-8-19(10(2)7-16-9)14-12-6-4-3-5-11(12)13(15)17-18-14;9-7-5-3-1-2-4-6(5)8(10)12-11-7;1-5-3-8-6(2)4-7-5;1-4-7(5-2)6-3;/h3-11,14-15H,12-13H2,1-2H3;3-6,9-10,16H,7-8H2,1-2H3;1-4H;5-8H,3-4H2,1-2H3;4-6H2,1-3H3;1H4/t14-,15+;9-,10+;;5-,6+;;/m10..../s1.
What are the key properties of 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane?
1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane has a molecular weight of 1088.12 g/mol, XLogP of 11.37, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane is sourced from PubChem (CID 157336167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).