(13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one

C20H35N5O — CID 118528249

IUPAC(13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one
SMILESO=C1NCCCC/C=C\CCCCCCCc2nncn2CCCCN1
InChIInChI=1S/C20H35N5O/c26-20-21-15-11-9-7-5-3-1-2-4-6-8-10-14-19-24-23-18-25(19)17-13-12-16-22-20/h3,5,18H,1-2,4,6-17H2,(H2,21,22,26)/b5-3-
InChIKeyAKKYFUQIGLYZOP-HYXAFXHYSA-N
MW361.53 g/mol
LogP3.98
Rot. Bonds

About (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one

(13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one (PubChem CID 118528249) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one.

Molecular Properties

Compound Name(13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one
PubChem CID118528249
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name(13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one
SMILESO=C1NCCCC/C=C\CCCCCCCc2nncn2CCCCN1
InChIInChI=1S/C20H35N5O/c26-20-21-15-11-9-7-5-3-1-2-4-6-8-10-14-19-24-23-18-25(19)17-13-12-16-22-20/h3,5,18H,1-2,4,6-17H2,(H2,21,22,26)/b5-3-
InChIKeyAKKYFUQIGLYZOP-HYXAFXHYSA-N
XLogP3.98
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one?
The IUPAC name of (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one (CID 118528249) is (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one.
What is the SMILES notation for (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one?
The canonical SMILES for (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one is O=C1NCCCC/C=C\CCCCCCCc2nncn2CCCCN1.
What is the InChIKey of (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one?
The InChIKey is AKKYFUQIGLYZOP-HYXAFXHYSA-N. The full InChI is InChI=1S/C20H35N5O/c26-20-21-15-11-9-7-5-3-1-2-4-6-8-10-14-19-24-23-18-25(19)17-13-12-16-22-20/h3,5,18H,1-2,4,6-17H2,(H2,21,22,26)/b5-3-.
What are the key properties of (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one?
(13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one has a molecular weight of 361.53 g/mol, XLogP of 3.98, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-1,6,8,23,24-pentazabicyclo[20.3.0]pentacosa-13,22,24-trien-7-one is sourced from PubChem (CID 118528249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).