3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one

C32H44N2O4 — CID 162926386

IUPAC3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCCCCC[C@H]1[C@H](C=CC(=O)N2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C=C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3/t25-,26+,27-,28-/m1/s1
InChIKeyPGBYRHUXIZJVKO-JUDWXZBOSA-N
MW520.71 g/mol
LogP6.08
Rot. Bonds8

About 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one

3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 162926386) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID162926386
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCCCCC[C@H]1[C@H](C=CC(=O)N2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C=C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3/t25-,26+,27-,28-/m1/s1
InChIKeyPGBYRHUXIZJVKO-JUDWXZBOSA-N
XLogP6.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one (CID 162926386) is 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one is CCCCC[C@H]1[C@H](C=CC(=O)N2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C=C[C@H]1C(=O)N1CCCCC1.
What is the InChIKey of 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is PGBYRHUXIZJVKO-JUDWXZBOSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3/t25-,26+,27-,28-/m1/s1.
What are the key properties of 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one?
3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 520.71 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162926386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).