1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol

C25H34N2O3 — CID 90335223

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCc3ccccc3C2)c(C)cc1CN1CCOCC1
InChIInChI=1S/C25H34N2O3/c1-19-14-25(20(2)13-23(19)16-26-9-11-29-12-10-26)30-18-24(28)17-27-8-7-21-5-3-4-6-22(21)15-27/h3-6,13-14,24,28H,7-12,15-18H2,1-2H3
InChIKeyJLZDQLZFQSLTKT-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.93
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol (PubChem CID 90335223) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
PubChem CID90335223
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCc3ccccc3C2)c(C)cc1CN1CCOCC1
InChIInChI=1S/C25H34N2O3/c1-19-14-25(20(2)13-23(19)16-26-9-11-29-12-10-26)30-18-24(28)17-27-8-7-21-5-3-4-6-22(21)15-27/h3-6,13-14,24,28H,7-12,15-18H2,1-2H3
InChIKeyJLZDQLZFQSLTKT-UHFFFAOYSA-N
XLogP2.93
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol (CID 90335223) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol is Cc1cc(OCC(O)CN2CCc3ccccc3C2)c(C)cc1CN1CCOCC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is JLZDQLZFQSLTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-19-14-25(20(2)13-23(19)16-26-9-11-29-12-10-26)30-18-24(28)17-27-8-7-21-5-3-4-6-22(21)15-27/h3-6,13-14,24,28H,7-12,15-18H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 410.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 90335223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).