6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one

C26H28N2O3 — CID 53326131

IUPAC6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
SMILESO=C(CCC1CCN(Cc2cccc(O)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIInChI=1S/C26H28N2O3/c29-23-3-1-2-19(14-23)17-27-11-8-18(9-12-27)4-6-24(30)22-15-20-5-7-25(31)28-13-10-21(16-22)26(20)28/h1-3,10,13-16,18,29H,4-9,11-12,17H2
InChIKeySPAOQVWPSOQXTP-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.81
Rot. Bonds6

About 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one

6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one (PubChem CID 53326131) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one.

Molecular Properties

Compound Name6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
PubChem CID53326131
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
SMILESO=C(CCC1CCN(Cc2cccc(O)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIInChI=1S/C26H28N2O3/c29-23-3-1-2-19(14-23)17-27-11-8-18(9-12-27)4-6-24(30)22-15-20-5-7-25(31)28-13-10-21(16-22)26(20)28/h1-3,10,13-16,18,29H,4-9,11-12,17H2
InChIKeySPAOQVWPSOQXTP-UHFFFAOYSA-N
XLogP4.81
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The IUPAC name of 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one (CID 53326131) is 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one.
What is the SMILES notation for 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The canonical SMILES for 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one is O=C(CCC1CCN(Cc2cccc(O)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1.
What is the InChIKey of 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The InChIKey is SPAOQVWPSOQXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-23-3-1-2-19(14-23)17-27-11-8-18(9-12-27)4-6-24(30)22-15-20-5-7-25(31)28-13-10-21(16-22)26(20)28/h1-3,10,13-16,18,29H,4-9,11-12,17H2.
What are the key properties of 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one has a molecular weight of 416.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one is sourced from PubChem (CID 53326131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).