3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one

C25H32N2O4 — CID 21319079

IUPAC3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one
SMILESCOc1ccc2cc(CCc3ccc(OCC(O)CNC(C)C)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C25H32N2O4/c1-17(2)26-15-21(28)16-31-22-10-6-18(7-11-22)5-9-20-13-19-8-12-23(30-4)14-24(19)25(29)27(20)3/h6-8,10-14,17,21,26,28H,5,9,15-16H2,1-4H3
InChIKeyLPLYYPIZKYZWIM-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.07
Rot. Bonds10

About 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one

3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one (PubChem CID 21319079) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one
PubChem CID21319079
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one
SMILESCOc1ccc2cc(CCc3ccc(OCC(O)CNC(C)C)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C25H32N2O4/c1-17(2)26-15-21(28)16-31-22-10-6-18(7-11-22)5-9-20-13-19-8-12-23(30-4)14-24(19)25(29)27(20)3/h6-8,10-14,17,21,26,28H,5,9,15-16H2,1-4H3
InChIKeyLPLYYPIZKYZWIM-UHFFFAOYSA-N
XLogP3.07
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one with MolForge

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Related Compounds

methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
CID 169439438
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one?
The IUPAC name of 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one (CID 21319079) is 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one?
The canonical SMILES for 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one is COc1ccc2cc(CCc3ccc(OCC(O)CNC(C)C)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one?
The InChIKey is LPLYYPIZKYZWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(2)26-15-21(28)16-31-22-10-6-18(7-11-22)5-9-20-13-19-8-12-23(30-4)14-24(19)25(29)27(20)3/h6-8,10-14,17,21,26,28H,5,9,15-16H2,1-4H3.
What are the key properties of 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one?
3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one has a molecular weight of 424.54 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 21319079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).