tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one

C47H76N8O4 — CID 175924754

IUPACtert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C.C[C@@H]1CN[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C
InChIInChI=1S/C26H42N4O3.C21H34N4O/c1-19-17-30(24(32)33-26(5,6)7)22(18-29(19)23(31)25(2,3)4)20-9-11-21(12-10-20)28-15-13-27(8)14-16-28;1-16-14-22-19(15-25(16)20(26)21(2,3)4)17-6-8-18(9-7-17)24-12-10-23(5)11-13-24/h9-12,19,22H,13-18H2,1-8H3;6-9,16,19,22H,10-15H2,1-5H3/t19-,22-;16-,19-/m11/s1
InChIKeyYIHYGKABVXQGFG-OYJCTQOESA-N
MW817.18 g/mol
LogP6.34
Rot. Bonds4

About tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one

tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 175924754) has the molecular formula C47H76N8O4 and a molecular weight of 817.18 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID175924754
Molecular FormulaC47H76N8O4
Molecular Weight817.18 g/mol
Exact Mass816.60
IUPAC Nametert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C.C[C@@H]1CN[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C
InChIInChI=1S/C26H42N4O3.C21H34N4O/c1-19-17-30(24(32)33-26(5,6)7)22(18-29(19)23(31)25(2,3)4)20-9-11-21(12-10-20)28-15-13-27(8)14-16-28;1-16-14-22-19(15-25(16)20(26)21(2,3)4)17-6-8-18(9-7-17)24-12-10-23(5)11-13-24/h9-12,19,22H,13-18H2,1-8H3;6-9,16,19,22H,10-15H2,1-5H3/t19-,22-;16-,19-/m11/s1
InChIKeyYIHYGKABVXQGFG-OYJCTQOESA-N
XLogP6.34
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.18
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

tert-butyl (2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;(1-methylcyclopropyl)-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]methanone
CID 175924708
2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
CID 169115685
tert-butyl (2S,5R)-5-methyl-2-[3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate
CID 169115828
tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 169115328
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
CID 169115223
2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide
CID 177260824
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate
CID 164753842
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl 2-methyl-4-phenylimidazolidine-1-carboxylate
CID 155385115
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one
CID 165078791

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one (CID 175924754) is tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C.C[C@@H]1CN[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is YIHYGKABVXQGFG-OYJCTQOESA-N. The full InChI is InChI=1S/C26H42N4O3.C21H34N4O/c1-19-17-30(24(32)33-26(5,6)7)22(18-29(19)23(31)25(2,3)4)20-9-11-21(12-10-20)28-15-13-27(8)14-16-28;1-16-14-22-19(15-25(16)20(26)21(2,3)4)17-6-8-18(9-7-17)24-12-10-23(5)11-13-24/h9-12,19,22H,13-18H2,1-8H3;6-9,16,19,22H,10-15H2,1-5H3/t19-,22-;16-,19-/m11/s1.
What are the key properties of tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 817.18 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 175924754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).