(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C22H28N2O4 — CID 95773972

IUPAC(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)N2CCc3ccc(O)cc3C2)cc1OC
InChIInChI=1S/C22H28N2O4/c1-15(24-11-9-17-5-6-19(25)13-18(17)14-24)22(26)23-10-8-16-4-7-20(27-2)21(12-16)28-3/h4-7,12-13,15,25H,8-11,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeySFPSRHMCDBWOQL-HNNXBMFYSA-N
MW384.48 g/mol
LogP2.51
Rot. Bonds7

About (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 95773972) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID95773972
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)N2CCc3ccc(O)cc3C2)cc1OC
InChIInChI=1S/C22H28N2O4/c1-15(24-11-9-17-5-6-19(25)13-18(17)14-24)22(26)23-10-8-16-4-7-20(27-2)21(12-16)28-3/h4-7,12-13,15,25H,8-11,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeySFPSRHMCDBWOQL-HNNXBMFYSA-N
XLogP2.51
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 124844088
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
(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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]propanamide
CID 60585163
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 25489004
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
CID 10435447
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16889197
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 95773972) is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is COc1ccc(CCNC(=O)[C@H](C)N2CCc3ccc(O)cc3C2)cc1OC.
What is the InChIKey of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is SFPSRHMCDBWOQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(24-11-9-17-5-6-19(25)13-18(17)14-24)22(26)23-10-8-16-4-7-20(27-2)21(12-16)28-3/h4-7,12-13,15,25H,8-11,14H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 384.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 95773972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).