1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide

C39H40N8O6 — CID 44590529

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2CCC1=CCCCC1
InChIInChI=1S/C39H40N8O6/c48-33-31(21-41-37(50)26-13-16-30-29(19-26)45-39(51)46(30)18-17-24-7-3-1-4-8-24)53-38(34(33)49)47-23-44-32-35(42-22-43-36(32)47)40-20-25-11-14-28(15-12-25)52-27-9-5-2-6-10-27/h2,5-7,9-16,19,22-23,31,33-34,38,48-49H,1,3-4,8,17-18,20-21H2,(H,41,50)(H,45,51)(H,40,42,43)/t31-,33-,34-,38-/m1/s1
InChIKeyQKNRDVNJBWLGPY-CJEGOSRCSA-N
MW716.80 g/mol
LogP4.81
Rot. Bonds12

About 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide

1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 44590529) has the molecular formula C39H40N8O6 and a molecular weight of 716.80 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID44590529
Molecular FormulaC39H40N8O6
Molecular Weight716.80 g/mol
Exact Mass716.31
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2CCC1=CCCCC1
InChIInChI=1S/C39H40N8O6/c48-33-31(21-41-37(50)26-13-16-30-29(19-26)45-39(51)46(30)18-17-24-7-3-1-4-8-24)53-38(34(33)49)47-23-44-32-35(42-22-43-36(32)47)40-20-25-11-14-28(15-12-25)52-27-9-5-2-6-10-27/h2,5-7,9-16,19,22-23,31,33-34,38,48-49H,1,3-4,8,17-18,20-21H2,(H,41,50)(H,45,51)(H,40,42,43)/t31-,33-,34-,38-/m1/s1
InChIKeyQKNRDVNJBWLGPY-CJEGOSRCSA-N
XLogP4.81
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.80
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 44590529) is 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide is O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is QKNRDVNJBWLGPY-CJEGOSRCSA-N. The full InChI is InChI=1S/C39H40N8O6/c48-33-31(21-41-37(50)26-13-16-30-29(19-26)45-39(51)46(30)18-17-24-7-3-1-4-8-24)53-38(34(33)49)47-23-44-32-35(42-22-43-36(32)47)40-20-25-11-14-28(15-12-25)52-27-9-5-2-6-10-27/h2,5-7,9-16,19,22-23,31,33-34,38,48-49H,1,3-4,8,17-18,20-21H2,(H,41,50)(H,45,51)(H,40,42,43)/t31-,33-,34-,38-/m1/s1.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 716.80 g/mol, XLogP of 4.81, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 44590529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).