3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine

C23H30N6O3 — CID 130279592

IUPAC3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(CC5COCCO5)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C23H30N6O3/c1-16(2)32-22-12-19-20(13-25-22)26-27-23(19)17-3-4-24-21(11-17)29-7-5-28(6-8-29)14-18-15-30-9-10-31-18/h3-4,11-13,16,18H,5-10,14-15H2,1-2H3,(H,26,27)
InChIKeyZUYZWSMNKUNCAK-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.34
Rot. Bonds6

About 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine

3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (PubChem CID 130279592) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
PubChem CID130279592
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(CC5COCCO5)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C23H30N6O3/c1-16(2)32-22-12-19-20(13-25-22)26-27-23(19)17-3-4-24-21(11-17)29-7-5-28(6-8-29)14-18-15-30-9-10-31-18/h3-4,11-13,16,18H,5-10,14-15H2,1-2H3,(H,26,27)
InChIKeyZUYZWSMNKUNCAK-UHFFFAOYSA-N
XLogP2.34
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (CID 130279592) is 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is CC(C)Oc1cc2c(-c3ccnc(N4CCN(CC5COCCO5)CC4)c3)n[nH]c2cn1.
What is the InChIKey of 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is ZUYZWSMNKUNCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16(2)32-22-12-19-20(13-25-22)26-27-23(19)17-3-4-24-21(11-17)29-7-5-28(6-8-29)14-18-15-30-9-10-31-18/h3-4,11-13,16,18H,5-10,14-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 438.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 130279592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).