(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C22H28N2O3 — CID 124844088

IUPAC(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)N2CCc3cc(C)ccc3C2)cc1OC
InChIInChI=1S/C22H28N2O3/c1-15-5-7-19-14-24(10-9-18(19)11-15)16(2)22(25)23-13-17-6-8-20(26-3)21(12-17)27-4/h5-8,11-12,16H,9-10,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyFPYUPFXNNBXTNF-INIZCTEOSA-N
MW368.48 g/mol
LogP3.08
Rot. Bonds6

About (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 124844088) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID124844088
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)N2CCc3cc(C)ccc3C2)cc1OC
InChIInChI=1S/C22H28N2O3/c1-15-5-7-19-14-24(10-9-18(19)11-15)16(2)22(25)23-13-17-6-8-20(26-3)21(12-17)27-4/h5-8,11-12,16H,9-10,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyFPYUPFXNNBXTNF-INIZCTEOSA-N
XLogP3.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 95773972
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 8513659
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 42895887
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430394
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 55471088
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]propanamide
CID 60585163
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459711
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 124844088) is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is COc1ccc(CNC(=O)[C@H](C)N2CCc3cc(C)ccc3C2)cc1OC.
What is the InChIKey of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is FPYUPFXNNBXTNF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-5-7-19-14-24(10-9-18(19)11-15)16(2)22(25)23-13-17-6-8-20(26-3)21(12-17)27-4/h5-8,11-12,16H,9-10,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 368.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 124844088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).