(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

C25H33N3O4 — CID 26277997

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
SMILESCC[C@@]1(C2CCN(C[C@H]3CC=CCC3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H33N3O4/c1-2-25(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)23(29)28(24(30)26-25)16-19-8-9-21-22(14-19)32-17-31-21/h3-4,8-9,14,18,20H,2,5-7,10-13,15-17H2,1H3,(H,26,30)/t18-,25-/m0/s1
InChIKeyKJLWIQOLCVPEOJ-BVZFJXPGSA-N
MW439.56 g/mol
LogP3.68
Rot. Bonds6

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (PubChem CID 26277997) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
PubChem CID26277997
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
SMILESCC[C@@]1(C2CCN(C[C@H]3CC=CCC3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H33N3O4/c1-2-25(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)23(29)28(24(30)26-25)16-19-8-9-21-22(14-19)32-17-31-21/h3-4,8-9,14,18,20H,2,5-7,10-13,15-17H2,1H3,(H,26,30)/t18-,25-/m0/s1
InChIKeyKJLWIQOLCVPEOJ-BVZFJXPGSA-N
XLogP3.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164166
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42246406
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42433647
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42481585
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26279424
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45178737
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 118754277
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164968
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione
CID 45172810
(5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 26276690
3-(1,3-benzodioxol-5-ylmethyl)-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7264231
(5R)-5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 42367835

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (CID 26277997) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is CC[C@@]1(C2CCN(C[C@H]3CC=CCC3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
The InChIKey is KJLWIQOLCVPEOJ-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-2-25(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)23(29)28(24(30)26-25)16-19-8-9-21-22(14-19)32-17-31-21/h3-4,8-9,14,18,20H,2,5-7,10-13,15-17H2,1H3,(H,26,30)/t18-,25-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione has a molecular weight of 439.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 26277997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).