6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine

C20H18N6O3 — CID 67446046

IUPAC6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESO=[N+]([O-])c1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C20H18N6O3/c27-26(28)14-7-6-13-3-1-5-17(16(13)9-14)29-10-15-4-2-8-25(15)20-18-19(22-11-21-18)23-12-24-20/h1,3,5-7,9,11-12,15H,2,4,8,10H2,(H,21,22,23,24)
InChIKeyNDACATAZUZLFMX-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.46
Rot. Bonds5

About 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine

6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine (PubChem CID 67446046) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
PubChem CID67446046
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESO=[N+]([O-])c1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C20H18N6O3/c27-26(28)14-7-6-13-3-1-5-17(16(13)9-14)29-10-15-4-2-8-25(15)20-18-19(22-11-21-18)23-12-24-20/h1,3,5-7,9,11-12,15H,2,4,8,10H2,(H,21,22,23,24)
InChIKeyNDACATAZUZLFMX-UHFFFAOYSA-N
XLogP3.46
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
The IUPAC name of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine (CID 67446046) is 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
The canonical SMILES for 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine is O=[N+]([O-])c1ccc2cccc(OCC3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
The InChIKey is NDACATAZUZLFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c27-26(28)14-7-6-13-3-1-5-17(16(13)9-14)29-10-15-4-2-8-25(15)20-18-19(22-11-21-18)23-12-24-20/h1,3,5-7,9,11-12,15H,2,4,8,10H2,(H,21,22,23,24).
What are the key properties of 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine?
6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine has a molecular weight of 390.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine is sourced from PubChem (CID 67446046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).