5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one

C31H39N5O2 — CID 138481221

IUPAC5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one
SMILESCC(C)c1cccc(OCc2nnc(C3CCC(N4Cc5cc(CN6CCC6)ccc5C4=O)CC3)n2C)c1
InChIInChI=1S/C31H39N5O2/c1-21(2)24-6-4-7-27(17-24)38-20-29-32-33-30(34(29)3)23-9-11-26(12-10-23)36-19-25-16-22(18-35-14-5-15-35)8-13-28(25)31(36)37/h4,6-8,13,16-17,21,23,26H,5,9-12,14-15,18-20H2,1-3H3
InChIKeyQPAUHCWZBLOAGL-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.41
Rot. Bonds8

About 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one

5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one (PubChem CID 138481221) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one
PubChem CID138481221
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one
SMILESCC(C)c1cccc(OCc2nnc(C3CCC(N4Cc5cc(CN6CCC6)ccc5C4=O)CC3)n2C)c1
InChIInChI=1S/C31H39N5O2/c1-21(2)24-6-4-7-27(17-24)38-20-29-32-33-30(34(29)3)23-9-11-26(12-10-23)36-19-25-16-22(18-35-14-5-15-35)8-13-28(25)31(36)37/h4,6-8,13,16-17,21,23,26H,5,9-12,14-15,18-20H2,1-3H3
InChIKeyQPAUHCWZBLOAGL-UHFFFAOYSA-N
XLogP5.41
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one?
The IUPAC name of 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one (CID 138481221) is 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one?
The canonical SMILES for 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one is CC(C)c1cccc(OCc2nnc(C3CCC(N4Cc5cc(CN6CCC6)ccc5C4=O)CC3)n2C)c1.
What is the InChIKey of 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one?
The InChIKey is QPAUHCWZBLOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-21(2)24-6-4-7-27(17-24)38-20-29-32-33-30(34(29)3)23-9-11-26(12-10-23)36-19-25-16-22(18-35-14-5-15-35)8-13-28(25)31(36)37/h4,6-8,13,16-17,21,23,26H,5,9-12,14-15,18-20H2,1-3H3.
What are the key properties of 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one?
5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one has a molecular weight of 513.69 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one is sourced from PubChem (CID 138481221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).