dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate

C39H37Cl3K2N8O5 — CID 158244417

IUPACdipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate
SMILESClc1nnc(Cl)c2ccccc12.O=C1CN(c2nnc(Cl)c3ccccc23)CCN1Cc1ccccc1.O=C1CNCCN1Cc1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H17ClN4O.C11H14N2O.C8H4Cl2N2.CH2O3.2K.H/c20-18-15-8-4-5-9-16(15)19(22-21-18)24-11-10-23(17(25)13-24)12-14-6-2-1-3-7-14;14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10;9-7-5-3-1-2-4-6(5)8(10)12-11-7;2-1-4-3;;;/h1-9H,10-13H2;1-5,12H,6-9H2;1-4H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyITZXGIXCSGFVQO-UHFFFAOYSA-M
MW882.33 g/mol
LogP-0.76
Rot. Bonds6

About dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate

dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate (PubChem CID 158244417) has the molecular formula C39H37Cl3K2N8O5 and a molecular weight of 882.33 g/mol. Its IUPAC name is dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate
PubChem CID158244417
Molecular FormulaC39H37Cl3K2N8O5
Molecular Weight882.33 g/mol
Exact Mass880.12
IUPAC Namedipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate
SMILESClc1nnc(Cl)c2ccccc12.O=C1CN(c2nnc(Cl)c3ccccc23)CCN1Cc1ccccc1.O=C1CNCCN1Cc1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H17ClN4O.C11H14N2O.C8H4Cl2N2.CH2O3.2K.H/c20-18-15-8-4-5-9-16(15)19(22-21-18)24-11-10-23(17(25)13-24)12-14-6-2-1-3-7-14;14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10;9-7-5-3-1-2-4-6(5)8(10)12-11-7;2-1-4-3;;;/h1-9H,10-13H2;1-5,12H,6-9H2;1-4H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyITZXGIXCSGFVQO-UHFFFAOYSA-M
XLogP-0.76
TPSA156.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;2,2,2-trifluoroacetic acid
CID 157933940
1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 162204985
benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate
CID 157085599
benzoyl chloride;1-chloro-4-[(2R,5R)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2R,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
CID 157102912
benzoyl chloride;1-chloro-4-[(2S,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5S)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
CID 157102913
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
dipotassium;1-chloro-4-[(2R,5R)-2,5-dimethylpiperazin-1-yl]phthalazine;1,4-dichlorophthalazine;(2R,5R)-2,5-dimethylpiperazine;hydride;oxido formate;dihydrobromide
CID 157550844
dipotassium;1-chloro-4-[(2S,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;1,4-dichlorophthalazine;(2S,5S)-2,5-dimethylpiperazine;hydride;oxido formate;dihydrobromide
CID 157550845
1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone;cyclohexanecarbonyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine
CID 157752776
benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158859032
tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol
CID 159399649
benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
CID 159827555

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate?
The IUPAC name of dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate (CID 158244417) is dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate.
What is the SMILES notation for dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate?
The canonical SMILES for dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate is Clc1nnc(Cl)c2ccccc12.O=C1CN(c2nnc(Cl)c3ccccc23)CCN1Cc1ccccc1.O=C1CNCCN1Cc1ccccc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate?
The InChIKey is ITZXGIXCSGFVQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17ClN4O.C11H14N2O.C8H4Cl2N2.CH2O3.2K.H/c20-18-15-8-4-5-9-16(15)19(22-21-18)24-11-10-23(17(25)13-24)12-14-6-2-1-3-7-14;14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10;9-7-5-3-1-2-4-6(5)8(10)12-11-7;2-1-4-3;;;/h1-9H,10-13H2;1-5,12H,6-9H2;1-4H;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate?
dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate has a molecular weight of 882.33 g/mol, XLogP of -0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate is sourced from PubChem (CID 158244417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).