5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one

C25H28N4O2 — CID 118468250

IUPAC5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCCc1cc2c(cc1Cc1ccc(-c3cn(C)nn3)cc1)C(=O)N(CC1CCCO1)C2
InChIInChI=1S/C25H28N4O2/c1-3-18-12-21-14-29(15-22-5-4-10-31-22)25(30)23(21)13-20(18)11-17-6-8-19(9-7-17)24-16-28(2)27-26-24/h6-9,12-13,16,22H,3-5,10-11,14-15H2,1-2H3
InChIKeyXOWHQXKDEQIPFN-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.77
Rot. Bonds6

About 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one

5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 118468250) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID118468250
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCCc1cc2c(cc1Cc1ccc(-c3cn(C)nn3)cc1)C(=O)N(CC1CCCO1)C2
InChIInChI=1S/C25H28N4O2/c1-3-18-12-21-14-29(15-22-5-4-10-31-22)25(30)23(21)13-20(18)11-17-6-8-19(9-7-17)24-16-28(2)27-26-24/h6-9,12-13,16,22H,3-5,10-11,14-15H2,1-2H3
InChIKeyXOWHQXKDEQIPFN-UHFFFAOYSA-N
XLogP3.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
CID 118468205
2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 137404598
4-[[6,7-dimethyl-3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-1H-isoindol-5-yl]methyl]-2-fluoro-N-methylbenzamide
CID 118468389
6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
CID 147630040
2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 113339957
4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758782
7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)furo[3,2-b]pyridine-5-carboxamide
CID 146549989
1-methyl-4-(oxolan-2-ylmethyl)-3H-quinoxalin-2-one
CID 117006680
[4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]phenyl]methanamine
CID 82228450
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
(4S)-4-(1,3-benzodioxol-5-yl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548320
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17297204

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (CID 118468250) is 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is CCc1cc2c(cc1Cc1ccc(-c3cn(C)nn3)cc1)C(=O)N(CC1CCCO1)C2.
What is the InChIKey of 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is XOWHQXKDEQIPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-18-12-21-14-29(15-22-5-4-10-31-22)25(30)23(21)13-20(18)11-17-6-8-19(9-7-17)24-16-28(2)27-26-24/h6-9,12-13,16,22H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 118468250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).