3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride

C25H37Cl4N7O — CID 140701984

IUPAC3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride
SMILESCC(C)N1CCC(N2CCCN(c3cccc(-c4noc(-c5ccncc5)n4)n3)CC2)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C25H33N7O.4ClH/c1-19(2)30-15-9-21(10-16-30)31-13-4-14-32(18-17-31)23-6-3-5-22(27-23)24-28-25(33-29-24)20-7-11-26-12-8-20;;;;/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3;4*1H
InChIKeyZXIHCSHUVBRBLQ-UHFFFAOYSA-N
MW593.43 g/mol
LogP5.27
Rot. Bonds5

About 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride

3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride (PubChem CID 140701984) has the molecular formula C25H37Cl4N7O and a molecular weight of 593.43 g/mol. Its IUPAC name is 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride.

Molecular Properties

Compound Name3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride
PubChem CID140701984
Molecular FormulaC25H37Cl4N7O
Molecular Weight593.43 g/mol
Exact Mass591.18
IUPAC Name3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride
SMILESCC(C)N1CCC(N2CCCN(c3cccc(-c4noc(-c5ccncc5)n4)n3)CC2)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C25H33N7O.4ClH/c1-19(2)30-15-9-21(10-16-30)31-13-4-14-32(18-17-31)23-6-3-5-22(27-23)24-28-25(33-29-24)20-7-11-26-12-8-20;;;;/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3;4*1H
InChIKeyZXIHCSHUVBRBLQ-UHFFFAOYSA-N
XLogP5.27
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride?
The IUPAC name of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride (CID 140701984) is 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride.
What is the SMILES notation for 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride?
The canonical SMILES for 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride is CC(C)N1CCC(N2CCCN(c3cccc(-c4noc(-c5ccncc5)n4)n3)CC2)CC1.Cl.Cl.Cl.Cl.
What is the InChIKey of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride?
The InChIKey is ZXIHCSHUVBRBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O.4ClH/c1-19(2)30-15-9-21(10-16-30)31-13-4-14-32(18-17-31)23-6-3-5-22(27-23)24-28-25(33-29-24)20-7-11-26-12-8-20;;;;/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3;4*1H.
What are the key properties of 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride?
3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride has a molecular weight of 593.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-pyridinyl]-5-pyridin-4-yl-1,2,4-oxadiazole;tetrahydrochloride is sourced from PubChem (CID 140701984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).