8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione

C22H25N5O5 — CID 10181676

IUPAC8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione
SMILESCOc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)CO)c2cc1OC
InChIInChI=1S/C22H25N5O5/c1-12(11-28)10-27-20-19(21(29)26(2)22(27)30)24-18(25-20)6-14-9-23-8-13-5-16(31-3)17(32-4)7-15(13)14/h5,7-9,12,28H,6,10-11H2,1-4H3,(H,24,25)
InChIKeyFXTNPBNNHYRPKE-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.21
Rot. Bonds7

About 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione

8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione (PubChem CID 10181676) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione
PubChem CID10181676
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione
SMILESCOc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)CO)c2cc1OC
InChIInChI=1S/C22H25N5O5/c1-12(11-28)10-27-20-19(21(29)26(2)22(27)30)24-18(25-20)6-14-9-23-8-13-5-16(31-3)17(32-4)7-15(13)14/h5,7-9,12,28H,6,10-11H2,1-4H3,(H,24,25)
InChIKeyFXTNPBNNHYRPKE-UHFFFAOYSA-N
XLogP1.21
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione with MolForge

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Related Compounds

3-Isobutyl-8-(6-methoxy-isoquinolin-4-ylmethyl)-1-methyl-3,7-dihydro-purine-2,6-dione
CID 9821924
8-(6,7-Dimethoxy-isoquinolin-4-ylmethyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
CID 10113055
8-((6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl)-3-isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 10225063
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-3-isobutyl-1,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 22226537
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1-methyl-3-(2-methylallyl)-1H-purine-2,6(3H,7H)-dione
CID 22226562
8-(1-(6,7-dimethoxyisoquinolin-4-yl)ethyl)-3-isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 22226563
2-(3,4-dimethoxyphenyl)-N-(1-hydroxypropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 44205825
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1-methyl-3-neopentyl-1H-purine-2,6(3H,7H)-dione
CID 10113972
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1,3-diisobutyl-1H-purine-2,6(3H,7H)-dione
CID 44438552
3-(cyclopropylmethyl)-8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 44438554
3-(cyclohexylmethyl)-8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 44438555
3-(3,4-dimethoxybenzyl)-8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 44438557

Frequently Asked Questions

What is the IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione (CID 10181676) is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione is COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)CO)c2cc1OC.
What is the InChIKey of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione?
The InChIKey is FXTNPBNNHYRPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-12(11-28)10-27-20-19(21(29)26(2)22(27)30)24-18(25-20)6-14-9-23-8-13-5-16(31-3)17(32-4)7-15(13)14/h5,7-9,12,28H,6,10-11H2,1-4H3,(H,24,25).
What are the key properties of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione?
8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione has a molecular weight of 439.47 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-3-(3-hydroxy-2-methylpropyl)-1-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 10181676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).