3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one

C23H25N5O2 — CID 53301700

IUPAC3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2C2CCCCC2)N1CCc1ccc(O)cc1
InChIInChI=1S/C23H25N5O2/c29-18-12-10-16(11-13-18)14-15-27-21(19-8-4-5-9-20(19)23(27)30)22-24-25-26-28(22)17-6-2-1-3-7-17/h4-5,8-13,17,21,29H,1-3,6-7,14-15H2
InChIKeyBTFZLMMQCFFSFA-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.67
Rot. Bonds5

About 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one

3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 53301700) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID53301700
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2C2CCCCC2)N1CCc1ccc(O)cc1
InChIInChI=1S/C23H25N5O2/c29-18-12-10-16(11-13-18)14-15-27-21(19-8-4-5-9-20(19)23(27)30)22-24-25-26-28(22)17-6-2-1-3-7-17/h4-5,8-13,17,21,29H,1-3,6-7,14-15H2
InChIKeyBTFZLMMQCFFSFA-UHFFFAOYSA-N
XLogP3.67
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzyl-1H-tetrazol-5-yl)-2-(3,4-dimethoxyphenethyl)isoindolin-1-one
CID 53301645
3-(1-benzyl-1H-tetrazol-5-yl)-2-(4-hydroxyphenethyl)isoindolin-1-one
CID 53301678
3-(1-benzyl-1H-tetrazol-5-yl)-2-(2-phenoxyethyl)isoindolin-1-one
CID 53301680
3-(1-isopropyl-1H-tetrazol-5-yl)-2-(2-phenoxyethyl)isoindolin-1-one
CID 53301690
3-(1-benzyl-1H-tetrazol-5-yl)-2-(3,4-dimethoxybenzyl)isoindolin-1-one
CID 53301641
3-(1-benzyl-1H-tetrazol-5-yl)-2-(4-methoxybenzyl)isoindolin-1-one
CID 53301643
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(4-hydroxyphenethyl)isoindolin-1-one
CID 53301670
5-(1-Benzyltetrazol-5-yl)-1-[2-(4-hydroxyphenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300794
3-(1-isopropyl-1H-tetrazol-5-yl)-2-(4-methoxybenzyl)isoindolin-1-one
CID 53301653
2-(4-hydroxyphenethyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301688
2-fluoro-4-{[(5S)-5-methyl-3-(2-phenylethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}phenol
CID 164688304
3-fluoro-4-{[(5S)-5-methyl-3-(2-phenylethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}phenol
CID 164696729

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one (CID 53301700) is 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one is O=C1c2ccccc2C(c2nnnn2C2CCCCC2)N1CCc1ccc(O)cc1.
What is the InChIKey of 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is BTFZLMMQCFFSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-18-12-10-16(11-13-18)14-15-27-21(19-8-4-5-9-20(19)23(27)30)22-24-25-26-28(22)17-6-2-1-3-7-17/h4-5,8-13,17,21,29H,1-3,6-7,14-15H2.
What are the key properties of 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 403.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyltetrazol-5-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).