ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C21H26N4O3 — CID 57268553

IUPACethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(C(=O)N(C)Cc3cccc(N)n3)ccc2C1
InChIInChI=1S/C21H26N4O3/c1-3-28-20(26)14-25-10-9-15-11-16(7-8-17(15)12-25)21(27)24(2)13-18-5-4-6-19(22)23-18/h4-8,11H,3,9-10,12-14H2,1-2H3,(H2,22,23)
InChIKeyGCNNCVMQQJGJKT-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.86
Rot. Bonds6

About ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 57268553) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID57268553
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(C(=O)N(C)Cc3cccc(N)n3)ccc2C1
InChIInChI=1S/C21H26N4O3/c1-3-28-20(26)14-25-10-9-15-11-16(7-8-17(15)12-25)21(27)24(2)13-18-5-4-6-19(22)23-18/h4-8,11H,3,9-10,12-14H2,1-2H3,(H2,22,23)
InChIKeyGCNNCVMQQJGJKT-UHFFFAOYSA-N
XLogP1.86
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 57116298
3,4-dihydroxy-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 103957226
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
N-[(2-aminophenyl)methyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 43458378
N-[(6-amino-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 70656079
methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 20765990
6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175419629
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-3-sulfanylbenzamide
CID 107032638
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
N-[(6-amino-2-pyridinyl)methyl]-2-ethyl-1-oxo-3,4-dihydroisoquinoline-6-carboxamide
CID 59972732
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 31017135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 57268553) is ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(C(=O)N(C)Cc3cccc(N)n3)ccc2C1.
What is the InChIKey of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is GCNNCVMQQJGJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-28-20(26)14-25-10-9-15-11-16(7-8-17(15)12-25)21(27)24(2)13-18-5-4-6-19(22)23-18/h4-8,11H,3,9-10,12-14H2,1-2H3,(H2,22,23).
What are the key properties of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 382.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 57268553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).