4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one

C26H29N3O2 — CID 118468205

IUPAC4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(c1C)CN(CC1CCCO1)C2=O
InChIInChI=1S/C26H29N3O2/c1-17-18(2)24-16-29(15-22-5-4-12-31-22)26(30)23(24)14-21(17)13-19-6-8-20(9-7-19)25-10-11-28(3)27-25/h6-11,14,22H,4-5,12-13,15-16H2,1-3H3
InChIKeyDZEFQSYLTUCEAP-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.43
Rot. Bonds5

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

4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 118468205) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID118468205
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(c1C)CN(CC1CCCO1)C2=O
InChIInChI=1S/C26H29N3O2/c1-17-18(2)24-16-29(15-22-5-4-12-31-22)26(30)23(24)14-21(17)13-19-6-8-20(9-7-19)25-10-11-28(3)27-25/h6-11,14,22H,4-5,12-13,15-16H2,1-3H3
InChIKeyDZEFQSYLTUCEAP-UHFFFAOYSA-N
XLogP4.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6,7-dimethyl-3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-1H-isoindol-5-yl]methyl]-2-fluoro-N-methylbenzamide
CID 118468389
5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
CID 118468250
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 137404598
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468152
methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
CID 118468122
N-[[(2S)-2-hydroxycyclopentyl]methyl]-6-methoxy-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129045578
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
CID 118474210
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 60538124
2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide
CID 46138134

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (CID 118468205) is 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is Cc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(c1C)CN(CC1CCCO1)C2=O.
What is the InChIKey of 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is DZEFQSYLTUCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-17-18(2)24-16-29(15-22-5-4-12-31-22)26(30)23(24)14-21(17)13-19-6-8-20(9-7-19)25-10-11-28(3)27-25/h6-11,14,22H,4-5,12-13,15-16H2,1-3H3.
What are the key properties of 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 118468205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).