(5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol

C24H26N2O3 — CID 7340232

IUPAC(5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O3/c1-16-2-5-20(23-10-18-8-19(11-23)13-24(27,12-18)15-23)9-22(16)25-14-17-3-6-21(7-4-17)26(28)29/h2-7,9,14,18-19,27H,8,10-13,15H2,1H3/b25-14+/t18-,19+,23?,24?
InChIKeyUIRJNLXXRJMZSZ-UXWXFNIXSA-N
MW390.48 g/mol
LogP5.24
Rot. Bonds4

About (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol

(5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol (PubChem CID 7340232) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol
PubChem CID7340232
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O3/c1-16-2-5-20(23-10-18-8-19(11-23)13-24(27,12-18)15-23)9-22(16)25-14-17-3-6-21(7-4-17)26(28)29/h2-7,9,14,18-19,27H,8,10-13,15H2,1H3/b25-14+/t18-,19+,23?,24?
InChIKeyUIRJNLXXRJMZSZ-UXWXFNIXSA-N
XLogP5.24
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol?
The IUPAC name of (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol (CID 7340232) is (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol is Cc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol?
The InChIKey is UIRJNLXXRJMZSZ-UXWXFNIXSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-16-2-5-20(23-10-18-8-19(11-23)13-24(27,12-18)15-23)9-22(16)25-14-17-3-6-21(7-4-17)26(28)29/h2-7,9,14,18-19,27H,8,10-13,15H2,1H3/b25-14+/t18-,19+,23?,24?.
What are the key properties of (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol?
(5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol has a molecular weight of 390.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[4-methyl-3-[(4-nitrophenyl)methylideneamino]phenyl]adamantan-1-ol is sourced from PubChem (CID 7340232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).