[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

C18H22N4O2 — CID 135119293

IUPAC[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc(-c3ccn[nH]3)cc1)C2
InChIInChI=1S/C18H22N4O2/c1-21-8-13-9-22(16(10-21)12-24-11-13)18(23)15-4-2-14(3-5-15)17-6-7-19-20-17/h2-7,13,16H,8-12H2,1H3,(H,19,20)/t13-,16-/m0/s1
InChIKeyOFFHCBUNZHHPPJ-BBRMVZONSA-N
MW326.40 g/mol
LogP1.48
Rot. Bonds2

About [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 135119293) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID135119293
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc(-c3ccn[nH]3)cc1)C2
InChIInChI=1S/C18H22N4O2/c1-21-8-13-9-22(16(10-21)12-24-11-13)18(23)15-4-2-14(3-5-15)17-6-7-19-20-17/h2-7,13,16H,8-12H2,1H3,(H,19,20)/t13-,16-/m0/s1
InChIKeyOFFHCBUNZHHPPJ-BBRMVZONSA-N
XLogP1.48
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 155918282
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 155492549
(5-chloro-2-pyridinyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135087234
[2-(methylamino)-3-pyridinyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135088216
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
(4-cyclopropyl-2-methylpiperazin-1-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 157019570
[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 97112655

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 135119293) is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc(-c3ccn[nH]3)cc1)C2.
What is the InChIKey of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is OFFHCBUNZHHPPJ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-8-13-9-22(16(10-21)12-24-11-13)18(23)15-4-2-14(3-5-15)17-6-7-19-20-17/h2-7,13,16H,8-12H2,1H3,(H,19,20)/t13-,16-/m0/s1.
What are the key properties of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 326.40 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 135119293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).