N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide

C26H35N5O2 — CID 137408833

IUPACN-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(NC[C@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIInChI=1S/C26H35N5O2/c1-19(32)28-23-4-2-21(3-5-23)24-6-7-25(30-29-24)27-17-22-16-26(22)10-12-31(13-11-26)18-20-8-14-33-15-9-20/h2-7,20,22H,8-18H2,1H3,(H,27,30)(H,28,32)/t22-/m1/s1
InChIKeyZIJBOKSMUUIGCK-JOCHJYFZSA-N
MW449.60 g/mol
LogP4.04
Rot. Bonds7

About N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide

N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide (PubChem CID 137408833) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide
PubChem CID137408833
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(NC[C@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIInChI=1S/C26H35N5O2/c1-19(32)28-23-4-2-21(3-5-23)24-6-7-25(30-29-24)27-17-22-16-26(22)10-12-31(13-11-26)18-20-8-14-33-15-9-20/h2-7,20,22H,8-18H2,1H3,(H,27,30)(H,28,32)/t22-/m1/s1
InChIKeyZIJBOKSMUUIGCK-JOCHJYFZSA-N
XLogP4.04
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-[[(2R)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide
CID 137408738
N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-amine
CID 138562182
1-(oxan-4-ylmethyl)-N-phenyl-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 155876344
N-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 162451720
N-[2-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]-2-oxoethyl]acetamide
CID 134791012
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
4-[[[6-(4-fluorophenyl)pyridazin-3-yl]amino]methyl]oxane-4-carboxamide
CID 133314297
7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 131142357
tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511275
N-[2-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethyl]acetamide
CID 70289364
N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578682

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide (CID 137408833) is N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(NC[C@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1.
What is the InChIKey of N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide?
The InChIKey is ZIJBOKSMUUIGCK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19(32)28-23-4-2-21(3-5-23)24-6-7-25(30-29-24)27-17-22-16-26(22)10-12-31(13-11-26)18-20-8-14-33-15-9-20/h2-7,20,22H,8-18H2,1H3,(H,27,30)(H,28,32)/t22-/m1/s1.
What are the key properties of N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide?
N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[(2S)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide is sourced from PubChem (CID 137408833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).