methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate

C17H24N2O2 — CID 63028394

IUPACmethyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
SMILESCOC(=O)C(CCN1CCc2ccccc2C1)NC1CC1
InChIInChI=1S/C17H24N2O2/c1-21-17(20)16(18-15-6-7-15)9-11-19-10-8-13-4-2-3-5-14(13)12-19/h2-5,15-16,18H,6-12H2,1H3
InChIKeyWLQOUAMHWJSWHC-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate

methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate (PubChem CID 63028394) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
PubChem CID63028394
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
SMILESCOC(=O)C(CCN1CCc2ccccc2C1)NC1CC1
InChIInChI=1S/C17H24N2O2/c1-21-17(20)16(18-15-6-7-15)9-11-19-10-8-13-4-2-3-5-14(13)12-19/h2-5,15-16,18H,6-12H2,1H3
InChIKeyWLQOUAMHWJSWHC-UHFFFAOYSA-N
XLogP1.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile
CID 63027911
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
methyl 2-(cyclopropylamino)-4-indazol-1-ylbutanoate
CID 63039954
methyl 2-(cyclopropylamino)-4-(2-methylmorpholin-4-yl)butanoate
CID 63029546
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 63152635
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63153254
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate (CID 63028394) is methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate is COC(=O)C(CCN1CCc2ccccc2C1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
The InChIKey is WLQOUAMHWJSWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-21-17(20)16(18-15-6-7-15)9-11-19-10-8-13-4-2-3-5-14(13)12-19/h2-5,15-16,18H,6-12H2,1H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate has a molecular weight of 288.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate is sourced from PubChem (CID 63028394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).