(4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone

C25H18N4O2 — CID 146213264

IUPAC(4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone
SMILESC#Cc1ccc(C(=O)c2ccc(COCc3nc4c(cnc5[nH]ccc54)[nH]3)cc2)cc1
InChIInChI=1S/C25H18N4O2/c1-2-16-3-7-18(8-4-16)24(30)19-9-5-17(6-10-19)14-31-15-22-28-21-13-27-25-20(11-12-26-25)23(21)29-22/h1,3-13H,14-15H2,(H,26,27)(H,28,29)
InChIKeyDSOWBTHBYZQWAG-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.37
Rot. Bonds6

About (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone

(4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone (PubChem CID 146213264) has the molecular formula C25H18N4O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone
PubChem CID146213264
Molecular FormulaC25H18N4O2
Molecular Weight406.45 g/mol
Exact Mass406.14
IUPAC Name(4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone
SMILESC#Cc1ccc(C(=O)c2ccc(COCc3nc4c(cnc5[nH]ccc54)[nH]3)cc2)cc1
InChIInChI=1S/C25H18N4O2/c1-2-16-3-7-18(8-4-16)24(30)19-9-5-17(6-10-19)14-31-15-22-28-21-13-27-25-20(11-12-26-25)23(21)29-22/h1,3-13H,14-15H2,(H,26,27)(H,28,29)
InChIKeyDSOWBTHBYZQWAG-UHFFFAOYSA-N
XLogP4.37
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone?
The IUPAC name of (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone (CID 146213264) is (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone.
What is the SMILES notation for (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone?
The canonical SMILES for (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone is C#Cc1ccc(C(=O)c2ccc(COCc3nc4c(cnc5[nH]ccc54)[nH]3)cc2)cc1.
What is the InChIKey of (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone?
The InChIKey is DSOWBTHBYZQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2/c1-2-16-3-7-18(8-4-16)24(30)19-9-5-17(6-10-19)14-31-15-22-28-21-13-27-25-20(11-12-26-25)23(21)29-22/h1,3-13H,14-15H2,(H,26,27)(H,28,29).
What are the key properties of (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone?
(4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone has a molecular weight of 406.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone is sourced from PubChem (CID 146213264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).