adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine

C36H59ClN2O2 — CID 159623674

IUPACadamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine
SMILESCC1(C)CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1.CC1(C)CCCNC1.O=C(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO.C11H15ClO.C7H15N/c1-17(2)4-3-5-19(12-17)16(20)18-9-13-6-14(10-18)8-15(7-13)11-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-7(2)4-3-5-8-6-7/h13-15H,3-12H2,1-2H3;7-9H,1-6H2;8H,3-6H2,1-2H3
InChIKeyMOFGWVOAYYIOIW-UHFFFAOYSA-N
MW587.33 g/mol
LogP8.22
Rot. Bonds2

About adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine

adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine (PubChem CID 159623674) has the molecular formula C36H59ClN2O2 and a molecular weight of 587.33 g/mol. Its IUPAC name is adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine.

Molecular Properties

Compound Nameadamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine
PubChem CID159623674
Molecular FormulaC36H59ClN2O2
Molecular Weight587.33 g/mol
Exact Mass586.43
IUPAC Nameadamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine
SMILESCC1(C)CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1.CC1(C)CCCNC1.O=C(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO.C11H15ClO.C7H15N/c1-17(2)4-3-5-19(12-17)16(20)18-9-13-6-14(10-18)8-15(7-13)11-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-7(2)4-3-5-8-6-7/h13-15H,3-12H2,1-2H3;7-9H,1-6H2;8H,3-6H2,1-2H3
InChIKeyMOFGWVOAYYIOIW-UHFFFAOYSA-N
XLogP8.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.33
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine?
The IUPAC name of adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine (CID 159623674) is adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine.
What is the SMILES notation for adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine?
The canonical SMILES for adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine is CC1(C)CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1.CC1(C)CCCNC1.O=C(Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine?
The InChIKey is MOFGWVOAYYIOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO.C11H15ClO.C7H15N/c1-17(2)4-3-5-19(12-17)16(20)18-9-13-6-14(10-18)8-15(7-13)11-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-7(2)4-3-5-8-6-7/h13-15H,3-12H2,1-2H3;7-9H,1-6H2;8H,3-6H2,1-2H3.
What are the key properties of adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine?
adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine has a molecular weight of 587.33 g/mol, XLogP of 8.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carbonyl chloride;1-adamantyl-(3,3-dimethylpiperidin-1-yl)methanone;3,3-dimethylpiperidine is sourced from PubChem (CID 159623674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).