ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate

C20H23N3O3 — CID 4788353

IUPACethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N2CCc3ccccc3C2)c(C)nc1C
InChIInChI=1S/C20H23N3O3/c1-4-26-19(24)17-11-18(14(3)21-13(17)2)22-20(25)23-10-9-15-7-5-6-8-16(15)12-23/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,25)
InChIKeyUYLGZFOODUWEFJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.47
Rot. Bonds3

About ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate

ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate (PubChem CID 4788353) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
PubChem CID4788353
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N2CCc3ccccc3C2)c(C)nc1C
InChIInChI=1S/C20H23N3O3/c1-4-26-19(24)17-11-18(14(3)21-13(17)2)22-20(25)23-10-9-15-7-5-6-8-16(15)12-23/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,25)
InChIKeyUYLGZFOODUWEFJ-UHFFFAOYSA-N
XLogP3.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 4616185
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl 5-(diethylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
CID 746246
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680
N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47039755
ethyl 2,6-dimethyl-5-[(2-methylindolizine-3-carbonyl)amino]pyridine-3-carboxylate
CID 23794192
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate
CID 66551066

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate (CID 4788353) is ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1cc(NC(=O)N2CCc3ccccc3C2)c(C)nc1C.
What is the InChIKey of ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is UYLGZFOODUWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-4-26-19(24)17-11-18(14(3)21-13(17)2)22-20(25)23-10-9-15-7-5-6-8-16(15)12-23/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate?
ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 4788353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).