2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

C19H24N4O2 — CID 98133306

IUPAC2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(O)C[C@H]3CC[C@H](C2)N3Cc2ccncc2)n1
InChIInChI=1S/C19H24N4O2/c1-14-2-5-18(24)23(21-14)13-19(25)10-16-3-4-17(11-19)22(16)12-15-6-8-20-9-7-15/h2,5-9,16-17,25H,3-4,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyRFJDIECPEZUYQB-IAGOWNOFSA-N
MW340.43 g/mol
LogP1.50
Rot. Bonds4

About 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 98133306) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
PubChem CID98133306
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(O)C[C@H]3CC[C@H](C2)N3Cc2ccncc2)n1
InChIInChI=1S/C19H24N4O2/c1-14-2-5-18(24)23(21-14)13-19(25)10-16-3-4-17(11-19)22(16)12-15-6-8-20-9-7-15/h2,5-9,16-17,25H,3-4,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyRFJDIECPEZUYQB-IAGOWNOFSA-N
XLogP1.50
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (CID 98133306) is 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC2(O)C[C@H]3CC[C@H](C2)N3Cc2ccncc2)n1.
What is the InChIKey of 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is RFJDIECPEZUYQB-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14-2-5-18(24)23(21-14)13-19(25)10-16-3-4-17(11-19)22(16)12-15-6-8-20-9-7-15/h2,5-9,16-17,25H,3-4,10-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 340.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 98133306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).