2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane

C54H79Cl3N4O2 — CID 158558270

IUPAC2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane
SMILESC.ClCCl.O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC2(CCN(Cc3ccccc3)C2)C1.O=C(Cl)CC12CC3CC(CC(C3)C1)C2.c1ccc(CN2CCC3(CCNC3)C2)cc1
InChIInChI=1S/C26H36N2O.C14H20N2.C12H17ClO.CH2Cl2.CH4/c29-24(16-26-13-21-10-22(14-26)12-23(11-21)15-26)28-9-7-25(19-28)6-8-27(18-25)17-20-4-2-1-3-5-20;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12;2-1-3;/h1-5,21-23H,6-19H2;1-5,15H,6-12H2;8-10H,1-7H2;1H2;1H4
InChIKeyHQOGTHMYRIJWKI-UHFFFAOYSA-N
MW922.61 g/mol
LogP12.01
Rot. Bonds8

About 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane

2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane (PubChem CID 158558270) has the molecular formula C54H79Cl3N4O2 and a molecular weight of 922.61 g/mol. Its IUPAC name is 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane.

Molecular Properties

Compound Name2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane
PubChem CID158558270
Molecular FormulaC54H79Cl3N4O2
Molecular Weight922.61 g/mol
Exact Mass920.53
IUPAC Name2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane
SMILESC.ClCCl.O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC2(CCN(Cc3ccccc3)C2)C1.O=C(Cl)CC12CC3CC(CC(C3)C1)C2.c1ccc(CN2CCC3(CCNC3)C2)cc1
InChIInChI=1S/C26H36N2O.C14H20N2.C12H17ClO.CH2Cl2.CH4/c29-24(16-26-13-21-10-22(14-26)12-23(11-21)15-26)28-9-7-25(19-28)6-8-27(18-25)17-20-4-2-1-3-5-20;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12;2-1-3;/h1-5,21-23H,6-19H2;1-5,15H,6-12H2;8-10H,1-7H2;1H2;1H4
InChIKeyHQOGTHMYRIJWKI-UHFFFAOYSA-N
XLogP12.01
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.61
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane?
The IUPAC name of 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane (CID 158558270) is 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane.
What is the SMILES notation for 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane?
The canonical SMILES for 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane is C.ClCCl.O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC2(CCN(Cc3ccccc3)C2)C1.O=C(Cl)CC12CC3CC(CC(C3)C1)C2.c1ccc(CN2CCC3(CCNC3)C2)cc1.
What is the InChIKey of 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane?
The InChIKey is HQOGTHMYRIJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O.C14H20N2.C12H17ClO.CH2Cl2.CH4/c29-24(16-26-13-21-10-22(14-26)12-23(11-21)15-26)28-9-7-25(19-28)6-8-27(18-25)17-20-4-2-1-3-5-20;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14;13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12;2-1-3;/h1-5,21-23H,6-19H2;1-5,15H,6-12H2;8-10H,1-7H2;1H2;1H4.
What are the key properties of 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane?
2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane has a molecular weight of 922.61 g/mol, XLogP of 12.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)acetyl chloride;2-(1-adamantyl)-1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)ethanone;2-benzyl-2,7-diazaspiro[4.4]nonane;dichloromethane;methane is sourced from PubChem (CID 158558270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).