[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C25H27N3O2 — CID 122191774

IUPAC[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCN(Cc1ccc(C(=O)N2CCc3ccc(O)cc3C2)cc1)Cc1ccccn1
InChIInChI=1S/C25H27N3O2/c1-2-27(18-23-5-3-4-13-26-23)16-19-6-8-21(9-7-19)25(30)28-14-12-20-10-11-24(29)15-22(20)17-28/h3-11,13,15,29H,2,12,14,16-18H2,1H3
InChIKeyMDZDIQGONJLLLL-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.01
Rot. Bonds6

About [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 122191774) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID122191774
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCN(Cc1ccc(C(=O)N2CCc3ccc(O)cc3C2)cc1)Cc1ccccn1
InChIInChI=1S/C25H27N3O2/c1-2-27(18-23-5-3-4-13-26-23)16-19-6-8-21(9-7-19)25(30)28-14-12-20-10-11-24(29)15-22(20)17-28/h3-11,13,15,29H,2,12,14,16-18H2,1H3
InChIKeyMDZDIQGONJLLLL-UHFFFAOYSA-N
XLogP4.01
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 122191774) is [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCN(Cc1ccc(C(=O)N2CCc3ccc(O)cc3C2)cc1)Cc1ccccn1.
What is the InChIKey of [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MDZDIQGONJLLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-2-27(18-23-5-3-4-13-26-23)16-19-6-8-21(9-7-19)25(30)28-14-12-20-10-11-24(29)15-22(20)17-28/h3-11,13,15,29H,2,12,14,16-18H2,1H3.
What are the key properties of [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 122191774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).