3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

C22H31N5O2 — CID 110260199

IUPAC3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCc3nnc(C4CCCN(C)C4)n3CC2)cc1
InChIInChI=1S/C22H31N5O2/c1-25-12-3-4-18(16-25)22-24-23-20-11-13-26(14-15-27(20)22)21(28)10-7-17-5-8-19(29-2)9-6-17/h5-6,8-9,18H,3-4,7,10-16H2,1-2H3
InChIKeyKBYBZNOAIPYALF-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.11
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (PubChem CID 110260199) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
PubChem CID110260199
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCc3nnc(C4CCCN(C)C4)n3CC2)cc1
InChIInChI=1S/C22H31N5O2/c1-25-12-3-4-18(16-25)22-24-23-20-11-13-26(14-15-27(20)22)21(28)10-7-17-5-8-19(29-2)9-6-17/h5-6,8-9,18H,3-4,7,10-16H2,1-2H3
InChIKeyKBYBZNOAIPYALF-UHFFFAOYSA-N
XLogP2.11
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one with MolForge

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Related Compounds

3-cyclopentyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260198
2-(4-fluorophenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110260206
2-(4-fluorophenoxy)-1-[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623966
[4-(methoxymethyl)phenyl]-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110260219
3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one
CID 110260287
1-[3-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-pyridin-2-ylbutan-1-one
CID 95831007
3-(4-methoxyphenyl)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95833837
1-[2-[3-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-oxoethyl]azepan-2-one
CID 92623969
2,2-dimethyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260197
2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
3-(4-methoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 75770583
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (CID 110260199) is 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is COc1ccc(CCC(=O)N2CCc3nnc(C4CCCN(C)C4)n3CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The InChIKey is KBYBZNOAIPYALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-25-12-3-4-18(16-25)22-24-23-20-11-13-26(14-15-27(20)22)21(28)10-7-17-5-8-19(29-2)9-6-17/h5-6,8-9,18H,3-4,7,10-16H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one has a molecular weight of 397.52 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is sourced from PubChem (CID 110260199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).