N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide

C26H28N2O3 — CID 42558013

IUPACN-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1O)CC2
InChIInChI=1S/C26H28N2O3/c1-31-25-9-5-3-6-20(25)11-13-26(30)27-23-12-10-19-14-15-28(18-22(19)16-23)17-21-7-2-4-8-24(21)29/h2-10,12,16,29H,11,13-15,17-18H2,1H3,(H,27,30)
InChIKeyBTEWGCGYLLSCKS-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.53
Rot. Bonds7

About N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide

N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide (PubChem CID 42558013) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
PubChem CID42558013
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1O)CC2
InChIInChI=1S/C26H28N2O3/c1-31-25-9-5-3-6-20(25)11-13-26(30)27-23-12-10-19-14-15-28(18-22(19)16-23)17-21-7-2-4-8-24(21)29/h2-10,12,16,29H,11,13-15,17-18H2,1H3,(H,27,30)
InChIKeyBTEWGCGYLLSCKS-UHFFFAOYSA-N
XLogP4.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
CID 42362175
3-(2-methoxyphenyl)-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 26409001
3-(2-methoxyphenyl)-N-(1-methyl-2,3-dihydroindol-6-yl)propanamide
CID 110729242
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871018
7-methoxy-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 25073098
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
2-(2-methoxyphenyl)-N-(1-methyl-2,3-dihydroindol-5-yl)acetamide
CID 110729357
3-(2-methoxyphenyl)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
CID 110412637
3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42292030
N-(3-ethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 7699788
2-[4-[3-(2-methoxyphenyl)propanoylamino]phenyl]acetic acid
CID 17362890
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2641092

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide?
The IUPAC name of N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide (CID 42558013) is N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide is COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1O)CC2.
What is the InChIKey of N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide?
The InChIKey is BTEWGCGYLLSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-31-25-9-5-3-6-20(25)11-13-26(30)27-23-12-10-19-14-15-28(18-22(19)16-23)17-21-7-2-4-8-24(21)29/h2-10,12,16,29H,11,13-15,17-18H2,1H3,(H,27,30).
What are the key properties of N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide?
N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide has a molecular weight of 416.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 42558013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).