[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone

C21H29N5O3 — CID 157017269

IUPAC[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
SMILESCC(C)C(O)c1nnc2ccc(C(=O)N3CCOC4(C[C@H]5CC[C@@H](C4)N5)C3)cn12
InChIInChI=1S/C21H29N5O3/c1-13(2)18(27)19-24-23-17-6-3-14(11-26(17)19)20(28)25-7-8-29-21(12-25)9-15-4-5-16(10-21)22-15/h3,6,11,13,15-16,18,22,27H,4-5,7-10,12H2,1-2H3/t15-,16+,18?,21?
InChIKeyUJDSSJXEGXJLQZ-QIMBPPIPSA-N
MW399.50 g/mol
LogP1.54
Rot. Bonds3

About [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone

[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone (PubChem CID 157017269) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone.

Molecular Properties

Compound Name[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
PubChem CID157017269
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
SMILESCC(C)C(O)c1nnc2ccc(C(=O)N3CCOC4(C[C@H]5CC[C@@H](C4)N5)C3)cn12
InChIInChI=1S/C21H29N5O3/c1-13(2)18(27)19-24-23-17-6-3-14(11-26(17)19)20(28)25-7-8-29-21(12-25)9-15-4-5-16(10-21)22-15/h3,6,11,13,15-16,18,22,27H,4-5,7-10,12H2,1-2H3/t15-,16+,18?,21?
InChIKeyUJDSSJXEGXJLQZ-QIMBPPIPSA-N
XLogP1.54
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone with MolForge

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Related Compounds

1-[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-sulfonamide
CID 163314332
[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 156585343
[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 162631560
[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 156585288
(3-ethoxy-5-hydroxyphenyl)-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
CID 137341503
(2-hydroxy-6-methoxyphenyl)-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
CID 138379399
N-(1-carbamoylcyclopentyl)-3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 162628528
N-(1,3-benzodioxol-5-ylmethyl)-3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 156585763
1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-4-carboxylic acid
CID 84614360
3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one
CID 138378909
(2-ethyl-2-methylmorpholin-4-yl)-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 139005716
(2,2-dimethylthiomorpholin-4-yl)-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 96570693

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone?
The IUPAC name of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone (CID 157017269) is [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone.
What is the SMILES notation for [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone?
The canonical SMILES for [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone is CC(C)C(O)c1nnc2ccc(C(=O)N3CCOC4(C[C@H]5CC[C@@H](C4)N5)C3)cn12.
What is the InChIKey of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone?
The InChIKey is UJDSSJXEGXJLQZ-QIMBPPIPSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13(2)18(27)19-24-23-17-6-3-14(11-26(17)19)20(28)25-7-8-29-21(12-25)9-15-4-5-16(10-21)22-15/h3,6,11,13,15-16,18,22,27H,4-5,7-10,12H2,1-2H3/t15-,16+,18?,21?.
What are the key properties of [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone?
[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[(1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone is sourced from PubChem (CID 157017269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).