morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone

C21H26N2O4 — CID 98146707

IUPACmorpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
SMILESO=C(N1CCOCC1)C12C[C@@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C21H26N2O4/c24-19(22-5-7-27-8-6-22)21-12-15-9-16(13-21)11-20(10-15,14-21)17-1-3-18(4-2-17)23(25)26/h1-4,15-16H,5-14H2/t15-,16-,20?,21?/m1/s1
InChIKeyQJCKLNCMTGLKIJ-AJHHTPGJSA-N
MW370.45 g/mol
LogP3.29
Rot. Bonds3

About morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone

morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone (PubChem CID 98146707) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
PubChem CID98146707
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemorpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
SMILESO=C(N1CCOCC1)C12C[C@@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C21H26N2O4/c24-19(22-5-7-27-8-6-22)21-12-15-9-16(13-21)11-20(10-15,14-21)17-1-3-18(4-2-17)23(25)26/h1-4,15-16H,5-14H2/t15-,16-,20?,21?/m1/s1
InChIKeyQJCKLNCMTGLKIJ-AJHHTPGJSA-N
XLogP3.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone?
The IUPAC name of morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone (CID 98146707) is morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone.
What is the SMILES notation for morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone?
The canonical SMILES for morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone is O=C(N1CCOCC1)C12C[C@@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone?
The InChIKey is QJCKLNCMTGLKIJ-AJHHTPGJSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(22-5-7-27-8-6-22)21-12-15-9-16(13-21)11-20(10-15,14-21)17-1-3-18(4-2-17)23(25)26/h1-4,15-16H,5-14H2/t15-,16-,20?,21?/m1/s1.
What are the key properties of morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone?
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone has a molecular weight of 370.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone is sourced from PubChem (CID 98146707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).