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

C18H27N3O4 — CID 118771930

IUPAC1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C18H27N3O4/c1-20-14(4-7-19-20)2-3-17(22)21-10-13-11-25-9-6-18(13,23)15-12-24-8-5-16(15)21/h4,7,13,15-16,23H,2-3,5-6,8-12H2,1H3/t13-,15+,16-,18-/m0/s1
InChIKeyYAVSOWIOQKAHQB-DNMXQMFDSA-N
MW349.43 g/mol
LogP0.37
Rot. Bonds3

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

1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 118771930) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 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]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID118771930
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C18H27N3O4/c1-20-14(4-7-19-20)2-3-17(22)21-10-13-11-25-9-6-18(13,23)15-12-24-8-5-16(15)21/h4,7,13,15-16,23H,2-3,5-6,8-12H2,1H3/t13-,15+,16-,18-/m0/s1
InChIKeyYAVSOWIOQKAHQB-DNMXQMFDSA-N
XLogP0.37
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.37
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]-3-(2-methylpyrazol-3-yl)propan-1-one 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]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 118771930) is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
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]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
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]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is YAVSOWIOQKAHQB-DNMXQMFDSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-20-14(4-7-19-20)2-3-17(22)21-10-13-11-25-9-6-18(13,23)15-12-24-8-5-16(15)21/h4,7,13,15-16,23H,2-3,5-6,8-12H2,1H3/t13-,15+,16-,18-/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]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 349.43 g/mol, XLogP of 0.37, 3 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]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 118771930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).