8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide

C28H44N6O4 — CID 142371894

IUPAC8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)/C(=N/C(=O)CCCCCCC(=O)N1CCN(c2ccc(N)nc2)CC1)C(C)(C)C
InChIInChI=1S/C28H44N6O4/c1-20-17-22(35)19-34(20)27(38)26(28(2,3)4)31-24(36)9-7-5-6-8-10-25(37)33-15-13-32(14-16-33)21-11-12-23(29)30-18-21/h11-12,18,20,22,35H,5-10,13-17,19H2,1-4H3,(H2,29,30)/b31-26-/t20-,22-/m1/s1
InChIKeyCJGQUQMZJIJRBU-BAUVRSOESA-N
MW528.70 g/mol
LogP2.65
Rot. Bonds9

About 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide

8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide (PubChem CID 142371894) has the molecular formula C28H44N6O4 and a molecular weight of 528.70 g/mol. Its IUPAC name is 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide.

Molecular Properties

Compound Name8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide
PubChem CID142371894
Molecular FormulaC28H44N6O4
Molecular Weight528.70 g/mol
Exact Mass528.34
IUPAC Name8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)/C(=N/C(=O)CCCCCCC(=O)N1CCN(c2ccc(N)nc2)CC1)C(C)(C)C
InChIInChI=1S/C28H44N6O4/c1-20-17-22(35)19-34(20)27(38)26(28(2,3)4)31-24(36)9-7-5-6-8-10-25(37)33-15-13-32(14-16-33)21-11-12-23(29)30-18-21/h11-12,18,20,22,35H,5-10,13-17,19H2,1-4H3,(H2,29,30)/b31-26-/t20-,22-/m1/s1
InChIKeyCJGQUQMZJIJRBU-BAUVRSOESA-N
XLogP2.65
TPSA132.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-9-oxononanamide
CID 142371873
1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949166
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107000234
1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-2-propoxyethanone
CID 107937396
2-[2-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 142371904
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl)methanone
CID 154801762
5-(4-prop-1-en-2-ylpiperazin-1-yl)pyridin-2-amine
CID 176665681
N-hydroxy-8-oxo-8-[4-(6-propan-2-yl-3-pyridinyl)piperazin-1-yl]octanamide
CID 162697665
5-(4-ethyl-3-methylpiperazin-1-yl)pyridin-2-amine
CID 63608912
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
(2S)-1-[(2S)-2-[3-[[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-3-oxopropyl]-methylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142371905
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583

Frequently Asked Questions

What is the IUPAC name of 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide?
The IUPAC name of 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide (CID 142371894) is 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide.
What is the SMILES notation for 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide?
The canonical SMILES for 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide is C[C@@H]1C[C@@H](O)CN1C(=O)/C(=N/C(=O)CCCCCCC(=O)N1CCN(c2ccc(N)nc2)CC1)C(C)(C)C.
What is the InChIKey of 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide?
The InChIKey is CJGQUQMZJIJRBU-BAUVRSOESA-N. The full InChI is InChI=1S/C28H44N6O4/c1-20-17-22(35)19-34(20)27(38)26(28(2,3)4)31-24(36)9-7-5-6-8-10-25(37)33-15-13-32(14-16-33)21-11-12-23(29)30-18-21/h11-12,18,20,22,35H,5-10,13-17,19H2,1-4H3,(H2,29,30)/b31-26-/t20-,22-/m1/s1.
What are the key properties of 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide?
8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide has a molecular weight of 528.70 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-N-[1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-ylidene]-8-oxooctanamide is sourced from PubChem (CID 142371894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).