1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C22H31N5O2 — CID 95832898

IUPAC1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCOc1cc(C)ccc1CN1CCCC[C@@H]1c1nnc2n1CCN(C(C)=O)CC2
InChIInChI=1S/C22H31N5O2/c1-16-7-8-18(20(14-16)29-3)15-26-10-5-4-6-19(26)22-24-23-21-9-11-25(17(2)28)12-13-27(21)22/h7-8,14,19H,4-6,9-13,15H2,1-3H3/t19-/m1/s1
InChIKeyWJYFOKABOHCQSR-LJQANCHMSA-N
MW397.52 g/mol
LogP2.73
Rot. Bonds4

About 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 95832898) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID95832898
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCOc1cc(C)ccc1CN1CCCC[C@@H]1c1nnc2n1CCN(C(C)=O)CC2
InChIInChI=1S/C22H31N5O2/c1-16-7-8-18(20(14-16)29-3)15-26-10-5-4-6-19(26)22-24-23-21-9-11-25(17(2)28)12-13-27(21)22/h7-8,14,19H,4-6,9-13,15H2,1-3H3/t19-/m1/s1
InChIKeyWJYFOKABOHCQSR-LJQANCHMSA-N
XLogP2.73
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone with MolForge

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Related Compounds

3-[1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262938
1-[3-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624971
4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136860729
1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262958
3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 126809488
3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92624873
4-[1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881696
1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623765
(3-methoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622317
(3-methoxyphenyl)-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622318
N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 129361184
N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline
CID 71989027

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 95832898) is 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is COc1cc(C)ccc1CN1CCCC[C@@H]1c1nnc2n1CCN(C(C)=O)CC2.
What is the InChIKey of 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is WJYFOKABOHCQSR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16-7-8-18(20(14-16)29-3)15-26-10-5-4-6-19(26)22-24-23-21-9-11-25(17(2)28)12-13-27(21)22/h7-8,14,19H,4-6,9-13,15H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 95832898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).