8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C31H36N4O2 — CID 26230348

IUPAC8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2
InChIInChI=1S/C31H36N4O2/c1-4-35-30(37)34(23-26-12-7-11-25-10-5-6-13-28(25)26)29(36)31(35)18-21-33(22-19-31)20-8-9-24-14-16-27(17-15-24)32(2)3/h5-17H,4,18-23H2,1-3H3/b9-8+
InChIKeyDSQPRBXHNXCVQO-CMDGGOBGSA-N
MW496.66 g/mol
LogP5.24
Rot. Bonds7

About 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26230348) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26230348
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2
InChIInChI=1S/C31H36N4O2/c1-4-35-30(37)34(23-26-12-7-11-25-10-5-6-13-28(25)26)29(36)31(35)18-21-33(22-19-31)20-8-9-24-14-16-27(17-15-24)32(2)3/h5-17H,4,18-23H2,1-3H3/b9-8+
InChIKeyDSQPRBXHNXCVQO-CMDGGOBGSA-N
XLogP5.24
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-8-[(4-hydroxyphenyl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26232552
1-ethyl-3-(naphthalen-1-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138079
1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15951089
8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 58758859
3-ethyl-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54094982
8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26221251
N-[[3-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108860
N,N-dimethyl-4-[(E)-3-morpholin-4-ylprop-1-enyl]aniline
CID 30981297
4-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]-N,N-dimethylaniline
CID 44587383
3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15951231
4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol
CID 30981687
ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
CID 782562

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26230348) is 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2.
What is the InChIKey of 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DSQPRBXHNXCVQO-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-4-35-30(37)34(23-26-12-7-11-25-10-5-6-13-28(25)26)29(36)31(35)18-21-33(22-19-31)20-8-9-24-14-16-27(17-15-24)32(2)3/h5-17H,4,18-23H2,1-3H3/b9-8+.
What are the key properties of 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 496.66 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26230348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).