(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C23H31N3O2 — CID 9345941

IUPAC(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O2/c1-15(26-7-6-19-4-2-3-5-20(19)14-26)21(27)24-22(28)25-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-5,15-18H,6-14H2,1H3,(H2,24,25,27,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyOUXGKXDLARZUMZ-SCUMNGBJSA-N
MW381.52 g/mol
LogP3.23
Rot. Bonds3

About (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 9345941) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID9345941
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O2/c1-15(26-7-6-19-4-2-3-5-20(19)14-26)21(27)24-22(28)25-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-5,15-18H,6-14H2,1H3,(H2,24,25,27,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyOUXGKXDLARZUMZ-SCUMNGBJSA-N
XLogP3.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide 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

(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 29114565
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
CID 56786129
(2S)-2-[4-[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51928773
N-(1-adamantylcarbamoyl)-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]propanamide
CID 55852279
1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908117
(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 26424151
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842605
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 9345941) is (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is OUXGKXDLARZUMZ-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15(26-7-6-19-4-2-3-5-20(19)14-26)21(27)24-22(28)25-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-5,15-18H,6-14H2,1H3,(H2,24,25,27,28)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 381.52 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9345941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).