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

C36H37FN8O5 — CID 167256226

IUPACN-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc2n(CCNC(C)=O)c1=O
InChIInChI=1S/C36H37FN8O5/c1-3-17-45-35(49)30-32(44(36(45)50)21-16-38-23(2)46)41-31(40-30)26-11-14-29(39-22-26)43(33(47)25-9-12-27(37)13-10-25)19-6-18-42-20-15-24-7-4-5-8-28(24)34(42)48/h4-5,7-14,22H,3,6,15-21H2,1-2H3,(H,38,46)(H,40,41)
InChIKeyQHVOEANCSZBEBM-UHFFFAOYSA-N
MW680.74 g/mol
LogP3.37
Rot. Bonds12

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

N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide (PubChem CID 167256226) has the molecular formula C36H37FN8O5 and a molecular weight of 680.74 g/mol. Its IUPAC name is N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
PubChem CID167256226
Molecular FormulaC36H37FN8O5
Molecular Weight680.74 g/mol
Exact Mass680.29
IUPAC NameN-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc2n(CCNC(C)=O)c1=O
InChIInChI=1S/C36H37FN8O5/c1-3-17-45-35(49)30-32(44(36(45)50)21-16-38-23(2)46)41-31(40-30)26-11-14-29(39-22-26)43(33(47)25-9-12-27(37)13-10-25)19-6-18-42-20-15-24-7-4-5-8-28(24)34(42)48/h4-5,7-14,22H,3,6,15-21H2,1-2H3,(H,38,46)(H,40,41)
InChIKeyQHVOEANCSZBEBM-UHFFFAOYSA-N
XLogP3.37
TPSA155.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.74
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The IUPAC name of N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide (CID 167256226) is N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide.
What is the SMILES notation for N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The canonical SMILES for N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide is CCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc2n(CCNC(C)=O)c1=O.
What is the InChIKey of N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The InChIKey is QHVOEANCSZBEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O5/c1-3-17-45-35(49)30-32(44(36(45)50)21-16-38-23(2)46)41-31(40-30)26-11-14-29(39-22-26)43(33(47)25-9-12-27(37)13-10-25)19-6-18-42-20-15-24-7-4-5-8-28(24)34(42)48/h4-5,7-14,22H,3,6,15-21H2,1-2H3,(H,38,46)(H,40,41).
What are the key properties of N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide has a molecular weight of 680.74 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide is sourced from PubChem (CID 167256226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).