1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H38N4O3 — CID 26136451

IUPAC1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CCc1ccc(OC)cc1)CC2
InChIInChI=1S/C28H38N4O3/c1-4-32-27(34)31(18-6-8-24-7-5-17-29-21-24)26(33)28(32)15-19-30(20-16-28)22(2)9-10-23-11-13-25(35-3)14-12-23/h5,7,11-14,17,21-22H,4,6,8-10,15-16,18-20H2,1-3H3/t22-/m1/s1
InChIKeyXYVLWBZHIYRIJT-JOCHJYFZSA-N
MW478.64 g/mol
LogP4.16
Rot. Bonds10

About 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26136451) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26136451
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CCc1ccc(OC)cc1)CC2
InChIInChI=1S/C28H38N4O3/c1-4-32-27(34)31(18-6-8-24-7-5-17-29-21-24)26(33)28(32)15-19-30(20-16-28)22(2)9-10-23-11-13-25(35-3)14-12-23/h5,7,11-14,17,21-22H,4,6,8-10,15-16,18-20H2,1-3H3/t22-/m1/s1
InChIKeyXYVLWBZHIYRIJT-JOCHJYFZSA-N
XLogP4.16
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-8-(1-hydroxypropan-2-yl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160047
1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143532
1-ethyl-8-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214490
1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143379
3-[2-(dimethylamino)ethyl]-1-ethyl-8-(1-pyridin-3-ylpropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45163207
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45162214
1-(2-methoxyethyl)-8-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136878
1-ethyl-3-(3-pyridin-3-ylpropyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136624
1-ethyl-3-(3-pyridin-3-ylpropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160672
8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26137235
1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224271
8-[(2S)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26220241

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26136451) is 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CCc1ccc(OC)cc1)CC2.
What is the InChIKey of 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XYVLWBZHIYRIJT-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-4-32-27(34)31(18-6-8-24-7-5-17-29-21-24)26(33)28(32)15-19-30(20-16-28)22(2)9-10-23-11-13-25(35-3)14-12-23/h5,7,11-14,17,21-22H,4,6,8-10,15-16,18-20H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 478.64 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26136451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).