1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one

C24H32N4O3 — CID 58608413

IUPAC1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)C[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-4-5-6-7-22(30)28-16(2)14-27(15-17(28)3)24(31)19-10-8-18(9-11-19)20-12-21(29)23(25)26-13-20/h8-13,16-17,29H,4-7,14-15H2,1-3H3,(H2,25,26)/t16-,17+
InChIKeyWAGPNLYOMAVUOH-CALCHBBNSA-N
MW424.55 g/mol
LogP3.68
Rot. Bonds6

About 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one

1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one (PubChem CID 58608413) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
PubChem CID58608413
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)C[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-4-5-6-7-22(30)28-16(2)14-27(15-17(28)3)24(31)19-10-8-18(9-11-19)20-12-21(29)23(25)26-13-20/h8-13,16-17,29H,4-7,14-15H2,1-3H3,(H2,25,26)/t16-,17+
InChIKeyWAGPNLYOMAVUOH-CALCHBBNSA-N
XLogP3.68
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one (CID 58608413) is 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
The InChIKey is WAGPNLYOMAVUOH-CALCHBBNSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-5-6-7-22(30)28-16(2)14-27(15-17(28)3)24(31)19-10-8-18(9-11-19)20-12-21(29)23(25)26-13-20/h8-13,16-17,29H,4-7,14-15H2,1-3H3,(H2,25,26)/t16-,17+.
What are the key properties of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one?
1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one has a molecular weight of 424.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 58608413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).