1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone

C17H25N3O4 — CID 118782241

IUPAC1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n1
InChIInChI=1S/C17H25N3O4/c1-12-2-5-19(18-12)9-16(21)20-8-13-10-24-7-4-17(13,22)14-11-23-6-3-15(14)20/h2,5,13-15,22H,3-4,6-11H2,1H3/t13-,14+,15-,17-/m0/s1
InChIKeyPDWKJSLSOPQAHK-IVSAIRAKSA-N
MW335.40 g/mol
LogP0.21
Rot. Bonds2

About 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 118782241) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID118782241
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n1
InChIInChI=1S/C17H25N3O4/c1-12-2-5-19(18-12)9-16(21)20-8-13-10-24-7-4-17(13,22)14-11-23-6-3-15(14)20/h2,5,13-15,22H,3-4,6-11H2,1H3/t13-,14+,15-,17-/m0/s1
InChIKeyPDWKJSLSOPQAHK-IVSAIRAKSA-N
XLogP0.21
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 118782241) is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n1.
What is the InChIKey of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is PDWKJSLSOPQAHK-IVSAIRAKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-2-5-19(18-12)9-16(21)20-8-13-10-24-7-4-17(13,22)14-11-23-6-3-15(14)20/h2,5,13-15,22H,3-4,6-11H2,1H3/t13-,14+,15-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 335.40 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 118782241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).