1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one

C18H24N2O3 — CID 122569076

IUPAC1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCC(O)C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C18H24N2O3/c1-11-4-2-3-5-17(11)23-10-16(21)18(22)20-14-6-7-15(20)13-9-19-8-12(13)14/h2-5,12-16,19,21H,6-10H2,1H3/t12-,13+,14-,15+,16?
InChIKeyAESWEUQPVJNOOP-GJZITSJHSA-N
MW316.40 g/mol
LogP0.94
Rot. Bonds4

About 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one

1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one (PubChem CID 122569076) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
PubChem CID122569076
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCC(O)C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C18H24N2O3/c1-11-4-2-3-5-17(11)23-10-16(21)18(22)20-14-6-7-15(20)13-9-19-8-12(13)14/h2-5,12-16,19,21H,6-10H2,1H3/t12-,13+,14-,15+,16?
InChIKeyAESWEUQPVJNOOP-GJZITSJHSA-N
XLogP0.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one (CID 122569076) is 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one is Cc1ccccc1OCC(O)C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12.
What is the InChIKey of 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
The InChIKey is AESWEUQPVJNOOP-GJZITSJHSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-11-4-2-3-5-17(11)23-10-16(21)18(22)20-14-6-7-15(20)13-9-19-8-12(13)14/h2-5,12-16,19,21H,6-10H2,1H3/t12-,13+,14-,15+,16?.
What are the key properties of 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one has a molecular weight of 316.40 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 122569076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).