1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one

C10H9N5O — CID 162346572

IUPAC1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one
SMILESO=c1cccccccccnnnnn1
InChIInChI=1S/C10H9N5O/c16-10-8-6-4-2-1-3-5-7-9-11-13-15-14-12-10/h1-9H/b3-1-,4-2-,7-5-,8-6-,11-9-,14-12-,15-13-
InChIKeyXVLLGCMGJLRPKN-SUMAQDAZSA-N
MW215.22 g/mol
LogP0.27
Rot. Bonds

About 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one

1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one (PubChem CID 162346572) has the molecular formula C10H9N5O and a molecular weight of 215.22 g/mol. Its IUPAC name is 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one.

Molecular Properties

Compound Name1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one
PubChem CID162346572
Molecular FormulaC10H9N5O
Molecular Weight215.22 g/mol
Exact Mass215.08
IUPAC Name1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one
SMILESO=c1cccccccccnnnnn1
InChIInChI=1S/C10H9N5O/c16-10-8-6-4-2-1-3-5-7-9-11-13-15-14-12-10/h1-9H/b3-1-,4-2-,7-5-,8-6-,11-9-,14-12-,15-13-
InChIKeyXVLLGCMGJLRPKN-SUMAQDAZSA-N
XLogP0.27
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one?
The IUPAC name of 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one (CID 162346572) is 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one.
What is the SMILES notation for 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one?
The canonical SMILES for 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one is O=c1cccccccccnnnnn1.
What is the InChIKey of 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one?
The InChIKey is XVLLGCMGJLRPKN-SUMAQDAZSA-N. The full InChI is InChI=1S/C10H9N5O/c16-10-8-6-4-2-1-3-5-7-9-11-13-15-14-12-10/h1-9H/b3-1-,4-2-,7-5-,8-6-,11-9-,14-12-,15-13-.
What are the key properties of 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one?
1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one has a molecular weight of 215.22 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentazacyclopentadeca-2,4,7,9,11,13,15-heptaen-6-one is sourced from PubChem (CID 162346572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).