(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide

C24H28N2O2 — CID 135708248

IUPAC(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N/N=C/c4c(O)ccc5ccccc45)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C24H28N2O2/c1-22-9-16-10-23(2,13-22)15-24(11-16,14-22)21(28)26-25-12-19-18-6-4-3-5-17(18)7-8-20(19)27/h3-8,12,16,27H,9-11,13-15H2,1-2H3,(H,26,28)/b25-12+/t16?,22-,23+,24?
InChIKeyMUHJONKPYCZVEC-JMOQVJHCSA-N
MW376.50 g/mol
LogP4.99
Rot. Bonds3

About (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide

(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide (PubChem CID 135708248) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
PubChem CID135708248
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N/N=C/c4c(O)ccc5ccccc45)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C24H28N2O2/c1-22-9-16-10-23(2,13-22)15-24(11-16,14-22)21(28)26-25-12-19-18-6-4-3-5-17(18)7-8-20(19)27/h3-8,12,16,27H,9-11,13-15H2,1-2H3,(H,26,28)/b25-12+/t16?,22-,23+,24?
InChIKeyMUHJONKPYCZVEC-JMOQVJHCSA-N
XLogP4.99
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide (CID 135708248) is (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide is C[C@]12CC3CC(C(=O)N/N=C/c4c(O)ccc5ccccc45)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is MUHJONKPYCZVEC-JMOQVJHCSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-22-9-16-10-23(2,13-22)15-24(11-16,14-22)21(28)26-25-12-19-18-6-4-3-5-17(18)7-8-20(19)27/h3-8,12,16,27H,9-11,13-15H2,1-2H3,(H,26,28)/b25-12+/t16?,22-,23+,24?.
What are the key properties of (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 135708248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).