1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

C19H29N3O4 — CID 118769767

IUPAC1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c(C)c1C
InChIInChI=1S/C19H29N3O4/c1-12-13(2)20-22(14(12)3)9-18(23)21-8-15-10-26-7-5-19(15,24)16-11-25-6-4-17(16)21/h15-17,24H,4-11H2,1-3H3/t15-,16+,17-,19-/m0/s1
InChIKeyZRVQBTBEJRRMMX-ZMMAXQRCSA-N
MW363.46 g/mol
LogP0.82
Rot. Bonds2

About 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone (PubChem CID 118769767) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 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-(3,4,5-trimethylpyrazol-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-(3,4,5-trimethylpyrazol-1-yl)ethanone
PubChem CID118769767
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c(C)c1C
InChIInChI=1S/C19H29N3O4/c1-12-13(2)20-22(14(12)3)9-18(23)21-8-15-10-26-7-5-19(15,24)16-11-25-6-4-17(16)21/h15-17,24H,4-11H2,1-3H3/t15-,16+,17-,19-/m0/s1
InChIKeyZRVQBTBEJRRMMX-ZMMAXQRCSA-N
XLogP0.82
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.82
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-(3,4,5-trimethylpyrazol-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-(3,4,5-trimethylpyrazol-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-(3,4,5-trimethylpyrazol-1-yl)ethanone (CID 118769767) is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-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-(3,4,5-trimethylpyrazol-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-(3,4,5-trimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c(C)c1C.
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-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The InChIKey is ZRVQBTBEJRRMMX-ZMMAXQRCSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12-13(2)20-22(14(12)3)9-18(23)21-8-15-10-26-7-5-19(15,24)16-11-25-6-4-17(16)21/h15-17,24H,4-11H2,1-3H3/t15-,16+,17-,19-/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-(3,4,5-trimethylpyrazol-1-yl)ethanone?
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone has a molecular weight of 363.46 g/mol, XLogP of 0.82, 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-(3,4,5-trimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 118769767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).