ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate

C21H27N3O4 — CID 167699052

IUPACethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CN2CCCCC2)c2cc(C)ccc2c1O
InChIInChI=1S/C21H27N3O4/c1-3-28-18(25)12-22-21(27)19-20(26)15-8-7-14(2)11-16(15)17(23-19)13-24-9-5-4-6-10-24/h7-8,11,26H,3-6,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyDYMHUPFMYAMWKQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.53
Rot. Bonds6

About ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate

ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate (PubChem CID 167699052) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate
PubChem CID167699052
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CN2CCCCC2)c2cc(C)ccc2c1O
InChIInChI=1S/C21H27N3O4/c1-3-28-18(25)12-22-21(27)19-20(26)15-8-7-14(2)11-16(15)17(23-19)13-24-9-5-4-6-10-24/h7-8,11,26H,3-6,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyDYMHUPFMYAMWKQ-UHFFFAOYSA-N
XLogP2.53
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate (CID 167699052) is ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc(CN2CCCCC2)c2cc(C)ccc2c1O.
What is the InChIKey of ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is DYMHUPFMYAMWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-28-18(25)12-22-21(27)19-20(26)15-8-7-14(2)11-16(15)17(23-19)13-24-9-5-4-6-10-24/h7-8,11,26H,3-6,9-10,12-13H2,1-2H3,(H,22,27).
What are the key properties of ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate?
ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 385.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 167699052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).