N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide

C25H34N2O — CID 4803582

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC5CN6CCC5CC6)(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O/c1-17-2-4-21(5-3-17)24-11-18-10-19(12-24)14-25(13-18,16-24)23(28)26-22-15-27-8-6-20(22)7-9-27/h2-5,18-20,22H,6-16H2,1H3,(H,26,28)
InChIKeyHSKFOSGQCQKPSB-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.04
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 4803582) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID4803582
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC5CN6CCC5CC6)(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O/c1-17-2-4-21(5-3-17)24-11-18-10-19(12-24)14-25(13-18,16-24)23(28)26-22-15-27-8-6-20(22)7-9-27/h2-5,18-20,22H,6-16H2,1H3,(H,26,28)
InChIKeyHSKFOSGQCQKPSB-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide 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-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide
CID 175631763
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
CID 137436092
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 4803582) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)NC5CN6CCC5CC6)(C4)C2)C3)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is HSKFOSGQCQKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-17-2-4-21(5-3-17)24-11-18-10-19(12-24)14-25(13-18,16-24)23(28)26-22-15-27-8-6-20(22)7-9-27/h2-5,18-20,22H,6-16H2,1H3,(H,26,28).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 378.56 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4803582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).