2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C20H20N2O5 — CID 120520980

IUPAC2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cccc(C(=O)NCC(=O)N2CCc3ccccc3C2C(=O)O)c1
InChIInChI=1S/C20H20N2O5/c1-27-15-7-4-6-14(11-15)19(24)21-12-17(23)22-10-9-13-5-2-3-8-16(13)18(22)20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,21,24)(H,25,26)
InChIKeyKBZYPBUNXYFIBN-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.64
Rot. Bonds5

About 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 120520980) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID120520980
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cccc(C(=O)NCC(=O)N2CCc3ccccc3C2C(=O)O)c1
InChIInChI=1S/C20H20N2O5/c1-27-15-7-4-6-14(11-15)19(24)21-12-17(23)22-10-9-13-5-2-3-8-16(13)18(22)20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,21,24)(H,25,26)
InChIKeyKBZYPBUNXYFIBN-UHFFFAOYSA-N
XLogP1.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methoxybenzamide
CID 110370967
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75417478
2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119213044
1-[2-[(3-methoxybenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117490
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
3-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9152898
3-methoxy-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 112995627

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 120520980) is 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1cccc(C(=O)NCC(=O)N2CCc3ccccc3C2C(=O)O)c1.
What is the InChIKey of 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KBZYPBUNXYFIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-27-15-7-4-6-14(11-15)19(24)21-12-17(23)22-10-9-13-5-2-3-8-16(13)18(22)20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 120520980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).