[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone

C33H37ClN6O2 — CID 153101692

IUPAC[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone
SMILESO=C(c1ccc(Cc2nc3c(N4CCC(O)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCCC12CCCNC2
InChIInChI=1S/C33H37ClN6O2/c34-27-11-9-26(10-12-27)33(42)15-20-38(21-16-33)28-4-1-19-40-30(28)36-29(37-40)22-24-5-7-25(8-6-24)31(41)39-18-3-14-32(39)13-2-17-35-23-32/h1,4-12,19,35,42H,2-3,13-18,20-23H2
InChIKeyVREPGELUTBLEGK-UHFFFAOYSA-N
MW585.15 g/mol
LogP4.82
Rot. Bonds5

About [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone

[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone (PubChem CID 153101692) has the molecular formula C33H37ClN6O2 and a molecular weight of 585.15 g/mol. Its IUPAC name is [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone.

Molecular Properties

Compound Name[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone
PubChem CID153101692
Molecular FormulaC33H37ClN6O2
Molecular Weight585.15 g/mol
Exact Mass584.27
IUPAC Name[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone
SMILESO=C(c1ccc(Cc2nc3c(N4CCC(O)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCCC12CCCNC2
InChIInChI=1S/C33H37ClN6O2/c34-27-11-9-26(10-12-27)33(42)15-20-38(21-16-33)28-4-1-19-40-30(28)36-29(37-40)22-24-5-7-25(8-6-24)31(41)39-18-3-14-32(39)13-2-17-35-23-32/h1,4-12,19,35,42H,2-3,13-18,20-23H2
InChIKeyVREPGELUTBLEGK-UHFFFAOYSA-N
XLogP4.82
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.15
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone?
The IUPAC name of [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone (CID 153101692) is [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone.
What is the SMILES notation for [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone?
The canonical SMILES for [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone is O=C(c1ccc(Cc2nc3c(N4CCC(O)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCCC12CCCNC2.
What is the InChIKey of [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone?
The InChIKey is VREPGELUTBLEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O2/c34-27-11-9-26(10-12-27)33(42)15-20-38(21-16-33)28-4-1-19-40-30(28)36-29(37-40)22-24-5-7-25(8-6-24)31(41)39-18-3-14-32(39)13-2-17-35-23-32/h1,4-12,19,35,42H,2-3,13-18,20-23H2.
What are the key properties of [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone?
[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone has a molecular weight of 585.15 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-(1,9-diazaspiro[4.5]decan-1-yl)methanone is sourced from PubChem (CID 153101692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).