[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone

C22H22N4O2 — CID 127651554

IUPAC[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone
SMILESCc1nc(-c2ccc(C(=O)N3CCOC4(CCc5ccccc54)C3)cc2)n[nH]1
InChIInChI=1S/C22H22N4O2/c1-15-23-20(25-24-15)17-6-8-18(9-7-17)21(27)26-12-13-28-22(14-26)11-10-16-4-2-3-5-19(16)22/h2-9H,10-14H2,1H3,(H,23,24,25)
InChIKeyOLTSAPFTAUHFEO-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.09
Rot. Bonds2

About [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone

[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone (PubChem CID 127651554) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone.

Molecular Properties

Compound Name[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone
PubChem CID127651554
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone
SMILESCc1nc(-c2ccc(C(=O)N3CCOC4(CCc5ccccc54)C3)cc2)n[nH]1
InChIInChI=1S/C22H22N4O2/c1-15-23-20(25-24-15)17-6-8-18(9-7-17)21(27)26-12-13-28-22(14-26)11-10-16-4-2-3-5-19(16)22/h2-9H,10-14H2,1H3,(H,23,24,25)
InChIKeyOLTSAPFTAUHFEO-UHFFFAOYSA-N
XLogP3.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone?
The IUPAC name of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone (CID 127651554) is [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone.
What is the SMILES notation for [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone?
The canonical SMILES for [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone is Cc1nc(-c2ccc(C(=O)N3CCOC4(CCc5ccccc54)C3)cc2)n[nH]1.
What is the InChIKey of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone?
The InChIKey is OLTSAPFTAUHFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15-23-20(25-24-15)17-6-8-18(9-7-17)21(27)26-12-13-28-22(14-26)11-10-16-4-2-3-5-19(16)22/h2-9H,10-14H2,1H3,(H,23,24,25).
What are the key properties of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone?
[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone has a molecular weight of 374.44 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethanone is sourced from PubChem (CID 127651554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).