1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C17H25N3O — CID 56741736

IUPAC1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C17H25N3O/c21-17(3-1-2-12-9-18-19-10-12)20-11-15-5-13-4-14(6-15)8-16(20)7-13/h9-10,13-16H,1-8,11H2,(H,18,19)/t13-,14+,15?,16?
InChIKeyWEUFEXOAUUMABX-PJPHBNEVSA-N
MW287.41 g/mol
LogP2.77
Rot. Bonds4

About 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56741736) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56741736
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C17H25N3O/c21-17(3-1-2-12-9-18-19-10-12)20-11-15-5-13-4-14(6-15)8-16(20)7-13/h9-10,13-16H,1-8,11H2,(H,18,19)/t13-,14+,15?,16?
InChIKeyWEUFEXOAUUMABX-PJPHBNEVSA-N
XLogP2.77
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56741736) is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CC2C[C@@H]3CC1C[C@H](C2)C3.
What is the InChIKey of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is WEUFEXOAUUMABX-PJPHBNEVSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(3-1-2-12-9-18-19-10-12)20-11-15-5-13-4-14(6-15)8-16(20)7-13/h9-10,13-16H,1-8,11H2,(H,18,19)/t13-,14+,15?,16?.
What are the key properties of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 287.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56741736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).