ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate

C16H22N2O3 — CID 110226024

IUPACethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C
InChIInChI=1S/C16H22N2O3/c1-4-21-16(20)11(2)17-15(19)14-9-12-7-5-6-8-13(12)10-18(14)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyQORKUJDNZPOLMD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.11
Rot. Bonds4

About ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate

ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate (PubChem CID 110226024) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate
PubChem CID110226024
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C
InChIInChI=1S/C16H22N2O3/c1-4-21-16(20)11(2)17-15(19)14-9-12-7-5-6-8-13(12)10-18(14)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyQORKUJDNZPOLMD-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
2-methyl-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50958824
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 97205018
(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97284678
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate (CID 110226024) is ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C.
What is the InChIKey of ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate?
The InChIKey is QORKUJDNZPOLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-21-16(20)11(2)17-15(19)14-9-12-7-5-6-8-13(12)10-18(14)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,19).
What are the key properties of ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate?
ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate has a molecular weight of 290.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate is sourced from PubChem (CID 110226024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).