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

C19H31N3O3 — CID 118761124

IUPAC(1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
SMILESCCn1nc(C)c(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C
InChIInChI=1S/C19H31N3O3/c1-4-22-14(3)16(13(2)20-22)10-21-9-15-11-25-8-6-19(15,23)17-12-24-7-5-18(17)21/h15,17-18,23H,4-12H2,1-3H3/t15-,17+,18-,19-/m0/s1
InChIKeyNMUWXXMNQJYBSU-NQYYFHDYSA-N
MW349.48 g/mol
LogP1.51
Rot. Bonds3

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

(1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol (PubChem CID 118761124) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol.

Molecular Properties

Compound Name(1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
PubChem CID118761124
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
SMILESCCn1nc(C)c(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C
InChIInChI=1S/C19H31N3O3/c1-4-22-14(3)16(13(2)20-22)10-21-9-15-11-25-8-6-19(15,23)17-12-24-7-5-18(17)21/h15,17-18,23H,4-12H2,1-3H3/t15-,17+,18-,19-/m0/s1
InChIKeyNMUWXXMNQJYBSU-NQYYFHDYSA-N
XLogP1.51
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The IUPAC name of (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol (CID 118761124) is (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol.
What is the SMILES notation for (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The canonical SMILES for (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol is CCn1nc(C)c(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1C.
What is the InChIKey of (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The InChIKey is NMUWXXMNQJYBSU-NQYYFHDYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-4-22-14(3)16(13(2)20-22)10-21-9-15-11-25-8-6-19(15,23)17-12-24-7-5-18(17)21/h15,17-18,23H,4-12H2,1-3H3/t15-,17+,18-,19-/m0/s1.
What are the key properties of (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
(1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol has a molecular weight of 349.48 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10S)-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol is sourced from PubChem (CID 118761124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).