4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide

C36H38FN7O5 — CID 167256215

IUPAC4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
SMILESCCCn1c(=O)n(CCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C36H38FN7O5/c1-3-17-43-32-30(35(47)44(36(43)48)20-7-22-49-2)39-31(40-32)26-12-15-29(38-23-26)42(33(45)25-10-13-27(37)14-11-25)19-6-18-41-21-16-24-8-4-5-9-28(24)34(41)46/h4-5,8-15,23H,3,6-7,16-22H2,1-2H3,(H,39,40)
InChIKeyUOQOKNXBIOZHHT-UHFFFAOYSA-N
MW667.74 g/mol
LogP4.27
Rot. Bonds13

About 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide

4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide (PubChem CID 167256215) has the molecular formula C36H38FN7O5 and a molecular weight of 667.74 g/mol. Its IUPAC name is 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
PubChem CID167256215
Molecular FormulaC36H38FN7O5
Molecular Weight667.74 g/mol
Exact Mass667.29
IUPAC Name4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
SMILESCCCn1c(=O)n(CCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C36H38FN7O5/c1-3-17-43-32-30(35(47)44(36(43)48)20-7-22-49-2)39-31(40-32)26-12-15-29(38-23-26)42(33(45)25-10-13-27(37)14-11-25)19-6-18-41-21-16-24-8-4-5-9-28(24)34(41)46/h4-5,8-15,23H,3,6-7,16-22H2,1-2H3,(H,39,40)
InChIKeyUOQOKNXBIOZHHT-UHFFFAOYSA-N
XLogP4.27
TPSA135.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide (CID 167256215) is 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide is CCCn1c(=O)n(CCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc21.
What is the InChIKey of 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The InChIKey is UOQOKNXBIOZHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O5/c1-3-17-43-32-30(35(47)44(36(43)48)20-7-22-49-2)39-31(40-32)26-12-15-29(38-23-26)42(33(45)25-10-13-27(37)14-11-25)19-6-18-41-21-16-24-8-4-5-9-28(24)34(41)46/h4-5,8-15,23H,3,6-7,16-22H2,1-2H3,(H,39,40).
What are the key properties of 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide has a molecular weight of 667.74 g/mol, XLogP of 4.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide is sourced from PubChem (CID 167256215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).