[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone

C24H27NO3 — CID 154820760

IUPAC[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C24H27NO3/c1-16-6-8-17(9-7-16)12-18-4-2-3-5-19(18)23(27)25-13-21-20(14-26)22-10-11-24(21,15-25)28-22/h2-9,20-22,26H,10-15H2,1H3/t20-,21+,22+,24+/m0/s1
InChIKeyQACCJJPGBAINRM-JVNMPXIPSA-N
MW377.48 g/mol
LogP3.20
Rot. Bonds4

About [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone

[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone (PubChem CID 154820760) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
PubChem CID154820760
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C24H27NO3/c1-16-6-8-17(9-7-16)12-18-4-2-3-5-19(18)23(27)25-13-21-20(14-26)22-10-11-24(21,15-25)28-22/h2-9,20-22,26H,10-15H2,1H3/t20-,21+,22+,24+/m0/s1
InChIKeyQACCJJPGBAINRM-JVNMPXIPSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The IUPAC name of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone (CID 154820760) is [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone.
What is the SMILES notation for [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The canonical SMILES for [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone is Cc1ccc(Cc2ccccc2C(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc1.
What is the InChIKey of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The InChIKey is QACCJJPGBAINRM-JVNMPXIPSA-N. The full InChI is InChI=1S/C24H27NO3/c1-16-6-8-17(9-7-16)12-18-4-2-3-5-19(18)23(27)25-13-21-20(14-26)22-10-11-24(21,15-25)28-22/h2-9,20-22,26H,10-15H2,1H3/t20-,21+,22+,24+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone has a molecular weight of 377.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 154820760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).