methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)

C47H50N10O2 — CID 159242797

IUPACmethane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)
SMILESC.CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1.CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1
InChIInChI=1S/2C23H23N5O.CH4/c2*1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17;/h2*2-11,14,18H,12-13,15-16H2,1H3;1H4
InChIKeyKUHNOPNJKCBGOQ-UHFFFAOYSA-N
MW786.99 g/mol
LogP7.62
Rot. Bonds6

About methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)

methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one) (PubChem CID 159242797) has the molecular formula C47H50N10O2 and a molecular weight of 786.99 g/mol. Its IUPAC name is methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one).

Molecular Properties

Compound Namemethane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)
PubChem CID159242797
Molecular FormulaC47H50N10O2
Molecular Weight786.99 g/mol
Exact Mass786.41
IUPAC Namemethane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)
SMILESC.CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1.CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1
InChIInChI=1S/2C23H23N5O.CH4/c2*1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17;/h2*2-11,14,18H,12-13,15-16H2,1H3;1H4
InChIKeyKUHNOPNJKCBGOQ-UHFFFAOYSA-N
XLogP7.62
TPSA110.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.99
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)?
The IUPAC name of methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one) (CID 159242797) is methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one).
What is the SMILES notation for methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)?
The canonical SMILES for methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one) is C.CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1.CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1.
What is the InChIKey of methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)?
The InChIKey is KUHNOPNJKCBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23N5O.CH4/c2*1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17;/h2*2-11,14,18H,12-13,15-16H2,1H3;1H4.
What are the key properties of methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one)?
methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one) has a molecular weight of 786.99 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one) is sourced from PubChem (CID 159242797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).