1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C10H15N5O5 — CID 71356739

IUPAC1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESO=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1
InChIInChI=1S/C10H15N5O5/c16-6-1-11-7(17)2-13-9(19)4-15-10(20)5-14-8(18)3-12-6/h1-5H2,(H,11,17)(H,12,16)(H,13,19)(H,14,18)(H,15,20)
InChIKeyHARBSVXRNFUELQ-UHFFFAOYSA-N
MW285.26 g/mol
LogP-4.42
Rot. Bonds

About 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 71356739) has the molecular formula C10H15N5O5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID71356739
Molecular FormulaC10H15N5O5
Molecular Weight285.26 g/mol
Exact Mass285.11
IUPAC Name1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESO=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1
InChIInChI=1S/C10H15N5O5/c16-6-1-11-7(17)2-13-9(19)4-15-10(20)5-14-8(18)3-12-6/h1-5H2,(H,11,17)(H,12,16)(H,13,19)(H,14,18)(H,15,20)
InChIKeyHARBSVXRNFUELQ-UHFFFAOYSA-N
XLogP-4.42
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-4.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 71356739) is 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1.
What is the InChIKey of 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is HARBSVXRNFUELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O5/c16-6-1-11-7(17)2-13-9(19)4-15-10(20)5-14-8(18)3-12-6/h1-5H2,(H,11,17)(H,12,16)(H,13,19)(H,14,18)(H,15,20).
What are the key properties of 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 285.26 g/mol, XLogP of -4.42, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 71356739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).