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

C31H42N2O4 — CID 163008214

IUPAC3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCCCCC[C@H]1[C@H](C=CC(=O)N2CCCC2)[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C31H42N2O4/c1-2-3-5-10-25-26(14-16-30(34)32-17-8-9-18-32)24(23-11-15-28-29(21-23)37-22-36-28)12-13-27(25)31(35)33-19-6-4-7-20-33/h11-16,21,24-27H,2-10,17-20,22H2,1H3/t24-,25-,26+,27-/m0/s1
InChIKeyVUFKHUAQGORHEN-NFGXINMFSA-N
MW506.69 g/mol
LogP5.69
Rot. Bonds8

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

3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 163008214) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID163008214
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCCCCC[C@H]1[C@H](C=CC(=O)N2CCCC2)[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C31H42N2O4/c1-2-3-5-10-25-26(14-16-30(34)32-17-8-9-18-32)24(23-11-15-28-29(21-23)37-22-36-28)12-13-27(25)31(35)33-19-6-4-7-20-33/h11-16,21,24-27H,2-10,17-20,22H2,1H3/t24-,25-,26+,27-/m0/s1
InChIKeyVUFKHUAQGORHEN-NFGXINMFSA-N
XLogP5.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.69
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,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 163008214) is 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is CCCCC[C@H]1[C@H](C=CC(=O)N2CCCC2)[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1C(=O)N1CCCCC1.
What is the InChIKey of 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is VUFKHUAQGORHEN-NFGXINMFSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-2-3-5-10-25-26(14-16-30(34)32-17-8-9-18-32)24(23-11-15-28-29(21-23)37-22-36-28)12-13-27(25)31(35)33-19-6-4-7-20-33/h11-16,21,24-27H,2-10,17-20,22H2,1H3/t24-,25-,26+,27-/m0/s1.
What are the key properties of 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 506.69 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,5S,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 163008214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).