6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one

C25H26N6O3 — CID 123685764

IUPAC6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one
SMILESO=c1occc2cc(CCN3CCN(C4OC4Cc4ccc(-n5cnnn5)cc4)CC3)ccc12
InChIInChI=1S/C25H26N6O3/c32-25-22-6-3-19(15-20(22)8-14-33-25)7-9-29-10-12-30(13-11-29)24-23(34-24)16-18-1-4-21(5-2-18)31-17-26-27-28-31/h1-6,8,14-15,17,23-24H,7,9-13,16H2
InChIKeyLZKRNLCGGOKXFY-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.90
Rot. Bonds7

About 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one

6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one (PubChem CID 123685764) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one.

Molecular Properties

Compound Name6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one
PubChem CID123685764
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one
SMILESO=c1occc2cc(CCN3CCN(C4OC4Cc4ccc(-n5cnnn5)cc4)CC3)ccc12
InChIInChI=1S/C25H26N6O3/c32-25-22-6-3-19(15-20(22)8-14-33-25)7-9-29-10-12-30(13-11-29)24-23(34-24)16-18-1-4-21(5-2-18)31-17-26-27-28-31/h1-6,8,14-15,17,23-24H,7,9-13,16H2
InChIKeyLZKRNLCGGOKXFY-UHFFFAOYSA-N
XLogP1.90
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one?
The IUPAC name of 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one (CID 123685764) is 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one.
What is the SMILES notation for 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one?
The canonical SMILES for 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one is O=c1occc2cc(CCN3CCN(C4OC4Cc4ccc(-n5cnnn5)cc4)CC3)ccc12.
What is the InChIKey of 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one?
The InChIKey is LZKRNLCGGOKXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c32-25-22-6-3-19(15-20(22)8-14-33-25)7-9-29-10-12-30(13-11-29)24-23(34-24)16-18-1-4-21(5-2-18)31-17-26-27-28-31/h1-6,8,14-15,17,23-24H,7,9-13,16H2.
What are the key properties of 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one?
6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one has a molecular weight of 458.52 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[3-[[4-(tetrazol-1-yl)phenyl]methyl]oxiran-2-yl]piperazin-1-yl]ethyl]isochromen-1-one is sourced from PubChem (CID 123685764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).