2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride

C77H81Cl5N16O12 — CID 159940075

IUPAC2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride
SMILESC.CN1CCN(C(=O)Cl)CC1.CN1CCN(C(=O)OC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C1c2ccccc2C(O)N1c1ccc(Cl)cn1
InChIInChI=1S/3C19H19ClN4O3.C13H9ClN2O2.C6H11ClN2O.CH4/c3*1-22-8-10-23(11-9-22)19(26)27-18-15-5-3-2-4-14(15)17(25)24(18)16-7-6-13(20)12-21-16;14-8-5-6-11(15-7-8)16-12(17)9-3-1-2-4-10(9)13(16)18;1-8-2-4-9(5-3-8)6(7)10;/h3*2-7,12,18H,8-11H2,1H3;1-7,12,17H;2-5H2,1H3;1H4/t18-;;;;;/m0...../s1
InChIKeyOATMCDYCBDFNGD-BRHJORIOSA-N
MW1599.86 g/mol
LogP11.95
Rot. Bonds7

About 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride

2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride (PubChem CID 159940075) has the molecular formula C77H81Cl5N16O12 and a molecular weight of 1599.86 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride
PubChem CID159940075
Molecular FormulaC77H81Cl5N16O12
Molecular Weight1599.86 g/mol
Exact Mass1596.47
IUPAC Name2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride
SMILESC.CN1CCN(C(=O)Cl)CC1.CN1CCN(C(=O)OC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C1c2ccccc2C(O)N1c1ccc(Cl)cn1
InChIInChI=1S/3C19H19ClN4O3.C13H9ClN2O2.C6H11ClN2O.CH4/c3*1-22-8-10-23(11-9-22)19(26)27-18-15-5-3-2-4-14(15)17(25)24(18)16-7-6-13(20)12-21-16;14-8-5-6-11(15-7-8)16-12(17)9-3-1-2-4-10(9)13(16)18;1-8-2-4-9(5-3-8)6(7)10;/h3*2-7,12,18H,8-11H2,1H3;1-7,12,17H;2-5H2,1H3;1H4/t18-;;;;;/m0...../s1
InChIKeyOATMCDYCBDFNGD-BRHJORIOSA-N
XLogP11.95
TPSA274.92 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.86
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;6-chloro-7-[4-(2-hydroxypropan-2-yl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;2-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoic acid;3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoic acid;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate
CID 158474971
bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane
CID 158661710
6-aminopyridine-3-carboxylic acid;azane;N,N-diethylethanamine;methanol;methyl 6-amino-2-chloropyridine-3-carboxylate;methyl 6-aminopyridine-3-carboxylate;methyl 2-chloro-6-(1,3-dioxoisoindol-2-yl)pyridine-3-carboxylate;methyl 6-(1,3-dioxoisoindol-2-yl)-1-hydroxypyridin-1-ium-3-carboxylate;methyl 6-(1,3-dioxoisoindol-2-yl)pyridine-3-carboxylate;phosphoryl trichloride
CID 160770085
6-aminopyridine-3-carboxylic acid;azane;N,N-diethylethanamine;methanol;methyl 6-amino-2-chloropyridine-3-carboxylate;methyl 6-aminopyridine-3-carboxylate;methyl 2-chloro-6-(1,3-dioxoisoindol-2-yl)pyridine-3-carboxylate;methyl 6-(1,3-dioxoisoindol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-(1,3-dioxoisoindol-2-yl)pyridine-3-carboxylate;phosphoryl trichloride
CID 161560169

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride (CID 159940075) is 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride is C.CN1CCN(C(=O)Cl)CC1.CN1CCN(C(=O)OC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3ccccc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C1c2ccccc2C(O)N1c1ccc(Cl)cn1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride?
The InChIKey is OATMCDYCBDFNGD-BRHJORIOSA-N. The full InChI is InChI=1S/3C19H19ClN4O3.C13H9ClN2O2.C6H11ClN2O.CH4/c3*1-22-8-10-23(11-9-22)19(26)27-18-15-5-3-2-4-14(15)17(25)24(18)16-7-6-13(20)12-21-16;14-8-5-6-11(15-7-8)16-12(17)9-3-1-2-4-10(9)13(16)18;1-8-2-4-9(5-3-8)6(7)10;/h3*2-7,12,18H,8-11H2,1H3;1-7,12,17H;2-5H2,1H3;1H4/t18-;;;;;/m0...../s1.
What are the key properties of 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride?
2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride has a molecular weight of 1599.86 g/mol, XLogP of 11.95, 7 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-3-hydroxy-3H-isoindol-1-one;[(1S)-2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate;bis([2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl] 4-methylpiperazine-1-carboxylate);methane;4-methylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 159940075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).