2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one

C24H30Cl2N2O3 — CID 118582667

IUPAC2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCCOc1nc(C)cc(C)c1CN1CCc2c(Cl)cc(C(O)CC)c(Cl)c2C1=O
InChIInChI=1S/C24H30Cl2N2O3/c1-5-7-10-31-23-18(14(3)11-15(4)27-23)13-28-9-8-16-19(25)12-17(20(29)6-2)22(26)21(16)24(28)30/h11-12,20,29H,5-10,13H2,1-4H3
InChIKeySISGBCIDLXAFPX-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.83
Rot. Bonds8

About 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one

2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 118582667) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one
PubChem CID118582667
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Name2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCCOc1nc(C)cc(C)c1CN1CCc2c(Cl)cc(C(O)CC)c(Cl)c2C1=O
InChIInChI=1S/C24H30Cl2N2O3/c1-5-7-10-31-23-18(14(3)11-15(4)27-23)13-28-9-8-16-19(25)12-17(20(29)6-2)22(26)21(16)24(28)30/h11-12,20,29H,5-10,13H2,1-4H3
InChIKeySISGBCIDLXAFPX-UHFFFAOYSA-N
XLogP5.83
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one (CID 118582667) is 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one is CCCCOc1nc(C)cc(C)c1CN1CCc2c(Cl)cc(C(O)CC)c(Cl)c2C1=O.
What is the InChIKey of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SISGBCIDLXAFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-5-7-10-31-23-18(14(3)11-15(4)27-23)13-28-9-8-16-19(25)12-17(20(29)6-2)22(26)21(16)24(28)30/h11-12,20,29H,5-10,13H2,1-4H3.
What are the key properties of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one?
2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 465.42 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118582667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).