3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H31N5O2 — CID 26228809

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2
InChIInChI=1S/C27H31N5O2/c1-3-31-26(34)32(21-16-19-8-4-5-9-20(19)17-21)25(33)27(31)12-14-30(15-13-27)18-24-28-22-10-6-7-11-23(22)29(24)2/h4-11,21H,3,12-18H2,1-2H3
InChIKeyJWOPLUAUSVOKIP-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.36
Rot. Bonds4

About 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26228809) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26228809
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2
InChIInChI=1S/C27H31N5O2/c1-3-31-26(34)32(21-16-19-8-4-5-9-20(19)17-21)25(33)27(31)12-14-30(15-13-27)18-24-28-22-10-6-7-11-23(22)29(24)2/h4-11,21H,3,12-18H2,1-2H3
InChIKeyJWOPLUAUSVOKIP-UHFFFAOYSA-N
XLogP3.36
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.36
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

3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133781
8-(1H-benzimidazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26230632
3-(2,3-dihydro-1H-inden-2-yl)-8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26234054
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138453
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
4-ethyl-3-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3419556
3-(2,3-dihydro-1H-inden-2-yl)-8-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26139409
2-[(1-methylbenzimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 56717836
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
CID 24849789
2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
CID 171780051
9-[(1-methylbenzimidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70765030

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26228809) is 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JWOPLUAUSVOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-3-31-26(34)32(21-16-19-8-4-5-9-20(19)17-21)25(33)27(31)12-14-30(15-13-27)18-24-28-22-10-6-7-11-23(22)29(24)2/h4-11,21H,3,12-18H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 457.58 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylbenzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26228809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).