1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone

C25H32N2O2 — CID 11538407

IUPAC1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone
SMILESCN1CCN(c2ccc3c(c2)OCC(C(=O)C24CC5CC(CC(C5)C2)C4)=C3)CC1
InChIInChI=1S/C25H32N2O2/c1-26-4-6-27(7-5-26)22-3-2-20-11-21(16-29-23(20)12-22)24(28)25-13-17-8-18(14-25)10-19(9-17)15-25/h2-3,11-12,17-19H,4-10,13-16H2,1H3
InChIKeyGGSNOFYZWQGIFQ-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.00
Rot. Bonds3

About 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone

1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone (PubChem CID 11538407) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone
PubChem CID11538407
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone
SMILESCN1CCN(c2ccc3c(c2)OCC(C(=O)C24CC5CC(CC(C5)C2)C4)=C3)CC1
InChIInChI=1S/C25H32N2O2/c1-26-4-6-27(7-5-26)22-3-2-20-11-21(16-29-23(20)12-22)24(28)25-13-17-8-18(14-25)10-19(9-17)15-25/h2-3,11-12,17-19H,4-10,13-16H2,1H3
InChIKeyGGSNOFYZWQGIFQ-UHFFFAOYSA-N
XLogP4.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 69259773
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 2941646
N-(1-adamantyl)-N-methyl-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 66816011
(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2H-chromene-3-carboxamide
CID 34193245
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-7-methoxy-2H-chromene-3-carboxamide
CID 59178325
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
1-adamantyl-(3,5-dimethylphenyl)methanone
CID 63409870
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
CID 57475024

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone?
The IUPAC name of 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone (CID 11538407) is 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone.
What is the SMILES notation for 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone?
The canonical SMILES for 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone is CN1CCN(c2ccc3c(c2)OCC(C(=O)C24CC5CC(CC(C5)C2)C4)=C3)CC1.
What is the InChIKey of 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone?
The InChIKey is GGSNOFYZWQGIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-26-4-6-27(7-5-26)22-3-2-20-11-21(16-29-23(20)12-22)24(28)25-13-17-8-18(14-25)10-19(9-17)15-25/h2-3,11-12,17-19H,4-10,13-16H2,1H3.
What are the key properties of 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone?
1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone has a molecular weight of 392.54 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone is sourced from PubChem (CID 11538407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).