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

C19H29N3O4 — CID 118767737

IUPAC(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C
InChIInChI=1S/C19H29N3O4/c1-4-22-13(3)17(12(2)20-22)18(23)21-9-14-10-26-8-6-19(14,24)15-11-25-7-5-16(15)21/h14-16,24H,4-11H2,1-3H3/t14-,15+,16-,19-/m0/s1
InChIKeyHKSXMPATZFECNF-RCJHGTSTSA-N
MW363.46 g/mol
LogP1.15
Rot. Bonds2

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

(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone (PubChem CID 118767737) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
PubChem CID118767737
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C
InChIInChI=1S/C19H29N3O4/c1-4-22-13(3)17(12(2)20-22)18(23)21-9-14-10-26-8-6-19(14,24)15-11-25-7-5-16(15)21/h14-16,24H,4-11H2,1-3H3/t14-,15+,16-,19-/m0/s1
InChIKeyHKSXMPATZFECNF-RCJHGTSTSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone (CID 118767737) is (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone.
What is the SMILES notation for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The canonical SMILES for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone is CCn1nc(C)c(C(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C.
What is the InChIKey of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The InChIKey is HKSXMPATZFECNF-RCJHGTSTSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-4-22-13(3)17(12(2)20-22)18(23)21-9-14-10-26-8-6-19(14,24)15-11-25-7-5-16(15)21/h14-16,24H,4-11H2,1-3H3/t14-,15+,16-,19-/m0/s1.
What are the key properties of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone has a molecular weight of 363.46 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone is sourced from PubChem (CID 118767737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).