1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione

C24H32N4O6 — CID 3823818

IUPAC1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione
SMILESCCCCCCn1c(O)c(/C=N/CC2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O
InChIInChI=1S/C24H32N4O6/c1-4-5-6-7-9-28-23(30)16(22(29)26-24(28)31)12-25-13-17-19-15(8-10-27(17)2)11-18-20(21(19)32-3)34-14-33-18/h11-12,17,30H,4-10,13-14H2,1-3H3,(H,26,29,31)/b25-12+
InChIKeyHEZUUGPEVKPYLY-BRJLIKDPSA-N
MW472.54 g/mol
LogP2.21
Rot. Bonds9

About 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione

1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione (PubChem CID 3823818) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione
PubChem CID3823818
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione
SMILESCCCCCCn1c(O)c(/C=N/CC2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O
InChIInChI=1S/C24H32N4O6/c1-4-5-6-7-9-28-23(30)16(22(29)26-24(28)31)12-25-13-17-19-15(8-10-27(17)2)11-18-20(21(19)32-3)34-14-33-18/h11-12,17,30H,4-10,13-14H2,1-3H3,(H,26,29,31)/b25-12+
InChIKeyHEZUUGPEVKPYLY-BRJLIKDPSA-N
XLogP2.21
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione (CID 3823818) is 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione is CCCCCCn1c(O)c(/C=N/CC2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O.
What is the InChIKey of 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione?
The InChIKey is HEZUUGPEVKPYLY-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-4-5-6-7-9-28-23(30)16(22(29)26-24(28)31)12-25-13-17-19-15(8-10-27(17)2)11-18-20(21(19)32-3)34-14-33-18/h11-12,17,30H,4-10,13-14H2,1-3H3,(H,26,29,31)/b25-12+.
What are the key properties of 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione?
1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione has a molecular weight of 472.54 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3823818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).