2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H22N2O5 — CID 13191503

IUPAC2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN(CCC(=O)OC)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H22N2O5/c1-3-18(9-8-15(20)24-2)17(23)19-11-13-7-5-4-6-12(13)10-14(19)16(21)22/h4-7,14H,3,8-11H2,1-2H3,(H,21,22)
InChIKeyTYDXBNOGTBBDJM-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.50
Rot. Bonds5

About 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13191503) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID13191503
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN(CCC(=O)OC)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H22N2O5/c1-3-18(9-8-15(20)24-2)17(23)19-11-13-7-5-4-6-12(13)10-14(19)16(21)22/h4-7,14H,3,8-11H2,1-2H3,(H,21,22)
InChIKeyTYDXBNOGTBBDJM-UHFFFAOYSA-N
XLogP1.50
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 22817804
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70088406
(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895807
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895781

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 13191503) is 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCN(CCC(=O)OC)C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is TYDXBNOGTBBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-18(9-8-15(20)24-2)17(23)19-11-13-7-5-4-6-12(13)10-14(19)16(21)22/h4-7,14H,3,8-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13191503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).