[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

C21H29N5O3 — CID 95342890

IUPAC[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCOCCN1CCc2c(cccc2-n2nnc(C(=O)N3CCOC[C@H]3C)c2C)C1
InChIInChI=1S/C21H29N5O3/c1-15-14-29-12-10-25(15)21(27)20-16(2)26(23-22-20)19-6-4-5-17-13-24(9-11-28-3)8-7-18(17)19/h4-6,15H,7-14H2,1-3H3/t15-/m1/s1
InChIKeyLFIKAQLCVPMRSG-OAHLLOKOSA-N
MW399.50 g/mol
LogP1.44
Rot. Bonds5

About [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 95342890) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID95342890
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCOCCN1CCc2c(cccc2-n2nnc(C(=O)N3CCOC[C@H]3C)c2C)C1
InChIInChI=1S/C21H29N5O3/c1-15-14-29-12-10-25(15)21(27)20-16(2)26(23-22-20)19-6-4-5-17-13-24(9-11-28-3)8-7-18(17)19/h4-6,15H,7-14H2,1-3H3/t15-/m1/s1
InChIKeyLFIKAQLCVPMRSG-OAHLLOKOSA-N
XLogP1.44
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 95342890) is [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is COCCN1CCc2c(cccc2-n2nnc(C(=O)N3CCOC[C@H]3C)c2C)C1.
What is the InChIKey of [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is LFIKAQLCVPMRSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-14-29-12-10-25(15)21(27)20-16(2)26(23-22-20)19-6-4-5-17-13-24(9-11-28-3)8-7-18(17)19/h4-6,15H,7-14H2,1-3H3/t15-/m1/s1.
What are the key properties of [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 95342890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).