[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C27H38N2O — CID 166217046

IUPAC[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC6CCC(C5)N6C)(C4)C2)C3)cc1C
InChIInChI=1S/C27H38N2O/c1-18-4-5-22(10-19(18)2)26-12-20-11-21(13-26)15-27(14-20,17-26)25(30)29-9-8-23-6-7-24(16-29)28(23)3/h4-5,10,20-21,23-24H,6-9,11-17H2,1-3H3
InChIKeyLNLNXFZUCVKWSJ-UHFFFAOYSA-N
MW406.61 g/mol
LogP4.84
Rot. Bonds2

About [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 166217046) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID166217046
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC6CCC(C5)N6C)(C4)C2)C3)cc1C
InChIInChI=1S/C27H38N2O/c1-18-4-5-22(10-19(18)2)26-12-20-11-21(13-26)15-27(14-20,17-26)25(30)29-9-8-23-6-7-24(16-29)28(23)3/h4-5,10,20-21,23-24H,6-9,11-17H2,1-3H3
InChIKeyLNLNXFZUCVKWSJ-UHFFFAOYSA-N
XLogP4.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

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Related Compounds

[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 166228299
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 167895076
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 166232511
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
CID 49062811
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
CID 119596106
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
2-[4-[3-(4-methylphenyl)adamantane-1-carbonyl]morpholin-2-yl]acetic acid
CID 119248000
N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 146088249
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 166217046) is [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6CCC(C5)N6C)(C4)C2)C3)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is LNLNXFZUCVKWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O/c1-18-4-5-22(10-19(18)2)26-12-20-11-21(13-26)15-27(14-20,17-26)25(30)29-9-8-23-6-7-24(16-29)28(23)3/h4-5,10,20-21,23-24H,6-9,11-17H2,1-3H3.
What are the key properties of [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 406.61 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 166217046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).