1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one

C28H41NO4 — CID 148937685

IUPAC1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one
SMILESO=C(CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C[C@@H]1CCCOC1
InChIInChI=1S/C28H41NO4/c30-25(18-23-3-2-16-31-19-23)17-22-8-6-21(7-9-22)10-13-29-14-11-24(12-15-29)26-4-1-5-27-28(26)33-20-32-27/h1,4-5,21-24H,2-3,6-20H2/t21?,22?,23-/m0/s1
InChIKeyPNGYULTZNTYGOZ-VNXZQDSDSA-N
MW455.64 g/mol
LogP5.57
Rot. Bonds8

About 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one

1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one (PubChem CID 148937685) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one
PubChem CID148937685
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one
SMILESO=C(CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C[C@@H]1CCCOC1
InChIInChI=1S/C28H41NO4/c30-25(18-23-3-2-16-31-19-23)17-22-8-6-21(7-9-22)10-13-29-14-11-24(12-15-29)26-4-1-5-27-28(26)33-20-32-27/h1,4-5,21-24H,2-3,6-20H2/t21?,22?,23-/m0/s1
InChIKeyPNGYULTZNTYGOZ-VNXZQDSDSA-N
XLogP5.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one?
The IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one (CID 148937685) is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one?
The canonical SMILES for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one is O=C(CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C[C@@H]1CCCOC1.
What is the InChIKey of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one?
The InChIKey is PNGYULTZNTYGOZ-VNXZQDSDSA-N. The full InChI is InChI=1S/C28H41NO4/c30-25(18-23-3-2-16-31-19-23)17-22-8-6-21(7-9-22)10-13-29-14-11-24(12-15-29)26-4-1-5-27-28(26)33-20-32-27/h1,4-5,21-24H,2-3,6-20H2/t21?,22?,23-/m0/s1.
What are the key properties of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one?
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one has a molecular weight of 455.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one is sourced from PubChem (CID 148937685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).