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

C18H27N3O4 — CID 118792952

IUPAC[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n[nH]1
InChIInChI=1S/C18H27N3O4/c1-2-3-13-8-15(20-19-13)17(22)21-9-12-10-25-7-5-18(12,23)14-11-24-6-4-16(14)21/h8,12,14,16,23H,2-7,9-11H2,1H3,(H,19,20)/t12-,14+,16-,18-/m0/s1
InChIKeyMAMJUKRPBAYHEV-QUCGAITQSA-N
MW349.43 g/mol
LogP0.99
Rot. Bonds3

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

[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 118792952) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID118792952
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n[nH]1
InChIInChI=1S/C18H27N3O4/c1-2-3-13-8-15(20-19-13)17(22)21-9-12-10-25-7-5-18(12,23)14-11-24-6-4-16(14)21/h8,12,14,16,23H,2-7,9-11H2,1H3,(H,19,20)/t12-,14+,16-,18-/m0/s1
InChIKeyMAMJUKRPBAYHEV-QUCGAITQSA-N
XLogP0.99
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (CID 118792952) is [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is CCCc1cc(C(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n[nH]1.
What is the InChIKey of [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is MAMJUKRPBAYHEV-QUCGAITQSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-3-13-8-15(20-19-13)17(22)21-9-12-10-25-7-5-18(12,23)14-11-24-6-4-16(14)21/h8,12,14,16,23H,2-7,9-11H2,1H3,(H,19,20)/t12-,14+,16-,18-/m0/s1.
What are the key properties of [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 118792952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).