1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol

C25H35N3O2 — CID 90335452

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol
SMILESCN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCOCC2)c1
InChIInChI=1S/C25H35N3O2/c1-27(18-25(29)19-28-12-9-21-6-2-3-7-22(21)17-28)24-8-4-5-20(15-24)16-26-23-10-13-30-14-11-23/h2-8,15,23,25-26,29H,9-14,16-19H2,1H3
InChIKeyCDGRGCNRTUXAGY-UHFFFAOYSA-N
MW409.57 g/mol
LogP2.81
Rot. Bonds8

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol (PubChem CID 90335452) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol
PubChem CID90335452
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol
SMILESCN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCOCC2)c1
InChIInChI=1S/C25H35N3O2/c1-27(18-25(29)19-28-12-9-21-6-2-3-7-22(21)17-28)24-8-4-5-20(15-24)16-26-23-10-13-30-14-11-23/h2-8,15,23,25-26,29H,9-14,16-19H2,1H3
InChIKeyCDGRGCNRTUXAGY-UHFFFAOYSA-N
XLogP2.81
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol (CID 90335452) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol is CN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCOCC2)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol?
The InChIKey is CDGRGCNRTUXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-27(18-25(29)19-28-12-9-21-6-2-3-7-22(21)17-28)24-8-4-5-20(15-24)16-26-23-10-13-30-14-11-23/h2-8,15,23,25-26,29H,9-14,16-19H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol has a molecular weight of 409.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 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-[N-methyl-3-[(oxan-4-ylamino)methyl]anilino]propan-2-ol is sourced from PubChem (CID 90335452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).