N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C40H42N8O5 — CID 177376034

IUPACN-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCCCCC(=O)N(Cc3ccccn3)Cc3ccccn3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C40H42N8O5/c1-3-53-31-21-19-28(20-22-31)37-44-36(35-38(46-37)48(40(51)45-35)32-16-7-8-17-33(32)52-2)39(50)43-25-11-5-4-6-18-34(49)47(26-29-14-9-12-23-41-29)27-30-15-10-13-24-42-30/h7-10,12-17,19-24H,3-6,11,18,25-27H2,1-2H3,(H,43,50)(H,45,51)
InChIKeyLGZYIZZGIHAGHR-UHFFFAOYSA-N
MW714.83 g/mol
LogP5.88
Rot. Bonds17

About N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 177376034) has the molecular formula C40H42N8O5 and a molecular weight of 714.83 g/mol. Its IUPAC name is N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound NameN-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID177376034
Molecular FormulaC40H42N8O5
Molecular Weight714.83 g/mol
Exact Mass714.33
IUPAC NameN-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCCCCC(=O)N(Cc3ccccn3)Cc3ccccn3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C40H42N8O5/c1-3-53-31-21-19-28(20-22-31)37-44-36(35-38(46-37)48(40(51)45-35)32-16-7-8-17-33(32)52-2)39(50)43-25-11-5-4-6-18-34(49)47(26-29-14-9-12-23-41-29)27-30-15-10-13-24-42-30/h7-10,12-17,19-24H,3-6,11,18,25-27H2,1-2H3,(H,43,50)(H,45,51)
InChIKeyLGZYIZZGIHAGHR-UHFFFAOYSA-N
XLogP5.88
TPSA157.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.83
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 177376034) is N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(=O)NCCCCCCC(=O)N(Cc3ccccn3)Cc3ccccn3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is LGZYIZZGIHAGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O5/c1-3-53-31-21-19-28(20-22-31)37-44-36(35-38(46-37)48(40(51)45-35)32-16-7-8-17-33(32)52-2)39(50)43-25-11-5-4-6-18-34(49)47(26-29-14-9-12-23-41-29)27-30-15-10-13-24-42-30/h7-10,12-17,19-24H,3-6,11,18,25-27H2,1-2H3,(H,43,50)(H,45,51).
What are the key properties of N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 714.83 g/mol, XLogP of 5.88, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 177376034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).