N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide

C33H43N3O3 — CID 58673701

IUPACN-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide
SMILESCCCCCCCCCC1C(=O)C(C(=O)Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)=C(O)c2ccccc21
InChIInChI=1S/C33H43N3O3/c1-2-3-4-5-6-7-8-12-25-24-11-9-10-13-26(24)30(38)28(29(25)37)31(39)36-32-34-20-27(35-32)33-17-21-14-22(18-33)16-23(15-21)19-33/h9-11,13,20-23,25,38H,2-8,12,14-19H2,1H3,(H2,34,35,36,39)
InChIKeyYLUSXRCOLZEMTG-UHFFFAOYSA-N
MW529.73 g/mol
LogP7.59
Rot. Bonds11

About N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide

N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide (PubChem CID 58673701) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide
PubChem CID58673701
Molecular FormulaC33H43N3O3
Molecular Weight529.73 g/mol
Exact Mass529.33
IUPAC NameN-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide
SMILESCCCCCCCCCC1C(=O)C(C(=O)Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)=C(O)c2ccccc21
InChIInChI=1S/C33H43N3O3/c1-2-3-4-5-6-7-8-12-25-24-11-9-10-13-26(24)30(38)28(29(25)37)31(39)36-32-34-20-27(35-32)33-17-21-14-22(18-33)16-23(15-21)19-33/h9-11,13,20-23,25,38H,2-8,12,14-19H2,1H3,(H2,34,35,36,39)
InChIKeyYLUSXRCOLZEMTG-UHFFFAOYSA-N
XLogP7.59
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide?
The IUPAC name of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide (CID 58673701) is N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide?
The canonical SMILES for N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide is CCCCCCCCCC1C(=O)C(C(=O)Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)=C(O)c2ccccc21.
What is the InChIKey of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide?
The InChIKey is YLUSXRCOLZEMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-2-3-4-5-6-7-8-12-25-24-11-9-10-13-26(24)30(38)28(29(25)37)31(39)36-32-34-20-27(35-32)33-17-21-14-22(18-33)16-23(15-21)19-33/h9-11,13,20-23,25,38H,2-8,12,14-19H2,1H3,(H2,34,35,36,39).
What are the key properties of N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide?
N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide has a molecular weight of 529.73 g/mol, XLogP of 7.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1H-imidazol-2-yl]-1-hydroxy-4-nonyl-3-oxo-4H-naphthalene-2-carboxamide is sourced from PubChem (CID 58673701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).