6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one

C25H33N3O4 — CID 68987973

IUPAC6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(N2CCc3cc(O)ccc3C2=O)ccc1N1CCCN(CC(C)(C)O)CC1
InChIInChI=1S/C25H33N3O4/c1-25(2,31)17-26-10-4-11-27(14-13-26)22-8-5-19(16-23(22)32-3)28-12-9-18-15-20(29)6-7-21(18)24(28)30/h5-8,15-16,29,31H,4,9-14,17H2,1-3H3
InChIKeyICLVSHFNUHVCHB-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.89
Rot. Bonds5

About 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one

6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 68987973) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID68987973
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(N2CCc3cc(O)ccc3C2=O)ccc1N1CCCN(CC(C)(C)O)CC1
InChIInChI=1S/C25H33N3O4/c1-25(2,31)17-26-10-4-11-27(14-13-26)22-8-5-19(16-23(22)32-3)28-12-9-18-15-20(29)6-7-21(18)24(28)30/h5-8,15-16,29,31H,4,9-14,17H2,1-3H3
InChIKeyICLVSHFNUHVCHB-UHFFFAOYSA-N
XLogP2.89
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one (CID 68987973) is 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one is COc1cc(N2CCc3cc(O)ccc3C2=O)ccc1N1CCCN(CC(C)(C)O)CC1.
What is the InChIKey of 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ICLVSHFNUHVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,31)17-26-10-4-11-27(14-13-26)22-8-5-19(16-23(22)32-3)28-12-9-18-15-20(29)6-7-21(18)24(28)30/h5-8,15-16,29,31H,4,9-14,17H2,1-3H3.
What are the key properties of 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one?
6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 439.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 68987973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).