methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C24H28N4O3S — CID 70055219

IUPACmethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCOC(=O)CN1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N
InChIInChI=1S/C24H28N4O3S/c1-31-22(29)16-27-9-8-18-6-7-20(14-21(18)24(27)25)23(30)19-4-2-17(3-5-19)15-26-28-10-12-32-13-11-28/h2-7,14-15,24H,8-13,16,25H2,1H3
InChIKeyMTHWWVHMMFLKCZ-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.29
Rot. Bonds6

About methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 70055219) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID70055219
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Namemethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCOC(=O)CN1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N
InChIInChI=1S/C24H28N4O3S/c1-31-22(29)16-27-9-8-18-6-7-20(14-21(18)24(27)25)23(30)19-4-2-17(3-5-19)15-26-28-10-12-32-13-11-28/h2-7,14-15,24H,8-13,16,25H2,1H3
InChIKeyMTHWWVHMMFLKCZ-UHFFFAOYSA-N
XLogP2.29
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70052652
2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70055205
2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70055518
2-[2-amino-2-(2-hydroxyethyl)-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydrochromen-3-yl]acetic acid
CID 70054866
2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076627
2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051199
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078464
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405
2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
CID 70051908
2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70074965
butyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70078256
methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70079029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 70055219) is methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is COC(=O)CN1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N.
What is the InChIKey of methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is MTHWWVHMMFLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-31-22(29)16-27-9-8-18-6-7-20(14-21(18)24(27)25)23(30)19-4-2-17(3-5-19)15-26-28-10-12-32-13-11-28/h2-7,14-15,24H,8-13,16,25H2,1H3.
What are the key properties of methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 452.58 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 70055219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).