[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

C20H29N5O2 — CID 135114520

IUPAC[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCC(C)CN1C[C@H]2COC[C@@H]1CN(C(=O)c1cc(-c3cccn3C)n[nH]1)C2
InChIInChI=1S/C20H29N5O2/c1-14(2)8-24-9-15-10-25(11-16(24)13-27-12-15)20(26)18-7-17(21-22-18)19-5-4-6-23(19)3/h4-7,14-16H,8-13H2,1-3H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyQXOOQWGLMIYZNV-CVEARBPZSA-N
MW371.49 g/mol
LogP1.84
Rot. Bonds4

About [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 135114520) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
PubChem CID135114520
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCC(C)CN1C[C@H]2COC[C@@H]1CN(C(=O)c1cc(-c3cccn3C)n[nH]1)C2
InChIInChI=1S/C20H29N5O2/c1-14(2)8-24-9-15-10-25(11-16(24)13-27-12-15)20(26)18-7-17(21-22-18)19-5-4-6-23(19)3/h4-7,14-16H,8-13H2,1-3H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyQXOOQWGLMIYZNV-CVEARBPZSA-N
XLogP1.84
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 133131953
4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one
CID 135097061
4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 56908982
(2S)-4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 95892043
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70848735
(3aS,6aS)-N,N-dimethyl-5-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
CID 70776907
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(2S)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 97132778
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70773302
(1-methylimidazol-2-yl)-[1-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanone
CID 70723597
ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
CID 143757787
[4-[(R)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 97129509
[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 45231480

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (CID 135114520) is [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is CC(C)CN1C[C@H]2COC[C@@H]1CN(C(=O)c1cc(-c3cccn3C)n[nH]1)C2.
What is the InChIKey of [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is QXOOQWGLMIYZNV-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(2)8-24-9-15-10-25(11-16(24)13-27-12-15)20(26)18-7-17(21-22-18)19-5-4-6-23(19)3/h4-7,14-16H,8-13H2,1-3H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 371.49 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 135114520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).