1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one

C18H23NO — CID 10849602

IUPAC1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one
SMILESO=C1CCN([C@@H]2CC[C@H]3CCCc4cccc2c43)CC1
InChIInChI=1S/C18H23NO/c20-15-9-11-19(12-10-15)17-8-7-14-4-1-3-13-5-2-6-16(17)18(13)14/h2,5-6,14,17H,1,3-4,7-12H2/t14-,17-/m1/s1
InChIKeyGPMJPYDKWWYFIF-RHSMWYFYSA-N
MW269.39 g/mol
LogP3.61
Rot. Bonds1

About 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one

1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one (PubChem CID 10849602) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one
PubChem CID10849602
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one
SMILESO=C1CCN([C@@H]2CC[C@H]3CCCc4cccc2c43)CC1
InChIInChI=1S/C18H23NO/c20-15-9-11-19(12-10-15)17-8-7-14-4-1-3-13-5-2-6-16(17)18(13)14/h2,5-6,14,17H,1,3-4,7-12H2/t14-,17-/m1/s1
InChIKeyGPMJPYDKWWYFIF-RHSMWYFYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one?
The IUPAC name of 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one (CID 10849602) is 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one.
What is the SMILES notation for 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one?
The canonical SMILES for 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one is O=C1CCN([C@@H]2CC[C@H]3CCCc4cccc2c43)CC1.
What is the InChIKey of 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one?
The InChIKey is GPMJPYDKWWYFIF-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H23NO/c20-15-9-11-19(12-10-15)17-8-7-14-4-1-3-13-5-2-6-16(17)18(13)14/h2,5-6,14,17H,1,3-4,7-12H2/t14-,17-/m1/s1.
What are the key properties of 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one?
1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one has a molecular weight of 269.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-one is sourced from PubChem (CID 10849602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).