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

C21H30N6O — CID 95831007

IUPAC1-[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
SMILESCN1CCC[C@H](c2nnc3n2CCN(C(=O)CCCc2ccccn2)CC3)C1
InChIInChI=1S/C21H30N6O/c1-25-12-5-6-17(16-25)21-24-23-19-10-13-26(14-15-27(19)21)20(28)9-4-8-18-7-2-3-11-22-18/h2-3,7,11,17H,4-6,8-10,12-16H2,1H3/t17-/m0/s1
InChIKeyNBBCZGIYBSCCHO-KRWDZBQOSA-N
MW382.51 g/mol
LogP1.89
Rot. Bonds5

About 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

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 (PubChem CID 95831007) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID95831007
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[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
SMILESCN1CCC[C@H](c2nnc3n2CCN(C(=O)CCCc2ccccn2)CC3)C1
InChIInChI=1S/C21H30N6O/c1-25-12-5-6-17(16-25)21-24-23-19-10-13-26(14-15-27(19)21)20(28)9-4-8-18-7-2-3-11-22-18/h2-3,7,11,17H,4-6,8-10,12-16H2,1H3/t17-/m0/s1
InChIKeyNBBCZGIYBSCCHO-KRWDZBQOSA-N
XLogP1.89
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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
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
[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
CID 95828788
[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
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95759735
1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95777800
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
2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 55488443
1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95609115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@H](c2nnc3n2CCN(C(=O)CCCc2ccccn2)CC3)C1.
What is the InChIKey of 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?
The InChIKey is NBBCZGIYBSCCHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N6O/c1-25-12-5-6-17(16-25)21-24-23-19-10-13-26(14-15-27(19)21)20(28)9-4-8-18-7-2-3-11-22-18/h2-3,7,11,17H,4-6,8-10,12-16H2,1H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 382.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95831007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).