N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide

C22H30N4O4 — CID 71693667

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1
InChIInChI=1S/C22H30N4O4/c1-3-4-5-6-20(28)24-17-9-7-16(8-10-17)22-18(14-27)26(21(29)15-30-22)13-19-23-11-12-25(19)2/h7-12,18,22,27H,3-6,13-15H2,1-2H3,(H,24,28)/t18-,22-/m1/s1
InChIKeyTWQGBQOPNGODPP-XMSQKQJNSA-N
MW414.51 g/mol
LogP2.40
Rot. Bonds9

About N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide (PubChem CID 71693667) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide
PubChem CID71693667
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1
InChIInChI=1S/C22H30N4O4/c1-3-4-5-6-20(28)24-17-9-7-16(8-10-17)22-18(14-27)26(21(29)15-30-22)13-19-23-11-12-25(19)2/h7-12,18,22,27H,3-6,13-15H2,1-2H3,(H,24,28)/t18-,22-/m1/s1
InChIKeyTWQGBQOPNGODPP-XMSQKQJNSA-N
XLogP2.40
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide (CID 71693667) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide?
The InChIKey is TWQGBQOPNGODPP-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-4-5-6-20(28)24-17-9-7-16(8-10-17)22-18(14-27)26(21(29)15-30-22)13-19-23-11-12-25(19)2/h7-12,18,22,27H,3-6,13-15H2,1-2H3,(H,24,28)/t18-,22-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide has a molecular weight of 414.51 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]hexanamide is sourced from PubChem (CID 71693667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).