6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C24H26N6O3 — CID 57331302

IUPAC6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIInChI=1S/C24H26N6O3/c31-23(16-18-1-4-21(5-2-18)30-17-25-26-27-30)29-12-10-28(11-13-29)9-7-19-3-6-22-20(15-19)8-14-33-24(22)32/h1-6,15,17H,7-14,16H2
InChIKeyUTGNVKDQKQTRCO-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.30
Rot. Bonds6

About 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 57331302) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID57331302
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIInChI=1S/C24H26N6O3/c31-23(16-18-1-4-21(5-2-18)30-17-25-26-27-30)29-12-10-28(11-13-29)9-7-19-3-6-22-20(15-19)8-14-33-24(22)32/h1-6,15,17H,7-14,16H2
InChIKeyUTGNVKDQKQTRCO-UHFFFAOYSA-N
XLogP1.30
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 57331302) is 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21.
What is the InChIKey of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is UTGNVKDQKQTRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-23(16-18-1-4-21(5-2-18)30-17-25-26-27-30)29-12-10-28(11-13-29)9-7-19-3-6-22-20(15-19)8-14-33-24(22)32/h1-6,15,17H,7-14,16H2.
What are the key properties of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 446.51 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57331302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).