[2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol

C46H60N7O2+ — CID 176970646

IUPAC[2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
SMILESOCC1CN(CCc2cccc(-[n+]3c[nH]cc3CN3CCC4(CC3)CN(Cc3ccccc3)CC4CO)c2)CC12CCN(Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C46H59N7O2/c54-31-39-28-51(33-45(39)14-19-49(20-15-45)27-38-24-48-44-12-5-4-11-43(38)44)18-13-36-9-6-10-41(23-36)53-35-47-25-42(53)30-50-21-16-46(17-22-50)34-52(29-40(46)32-55)26-37-7-2-1-3-8-37/h1-12,23-25,35,39-40,48,54-55H,13-22,26-34H2/p+1
InChIKeyVUGNDOPSWBQIEO-UHFFFAOYSA-O
MW743.03 g/mol
LogP5.23
Rot. Bonds12

About [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol

[2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol (PubChem CID 176970646) has the molecular formula C46H60N7O2+ and a molecular weight of 743.03 g/mol. Its IUPAC name is [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
PubChem CID176970646
Molecular FormulaC46H60N7O2+
Molecular Weight743.03 g/mol
Exact Mass742.48
IUPAC Name[2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
SMILESOCC1CN(CCc2cccc(-[n+]3c[nH]cc3CN3CCC4(CC3)CN(Cc3ccccc3)CC4CO)c2)CC12CCN(Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C46H59N7O2/c54-31-39-28-51(33-45(39)14-19-49(20-15-45)27-38-24-48-44-12-5-4-11-43(38)44)18-13-36-9-6-10-41(23-36)53-35-47-25-42(53)30-50-21-16-46(17-22-50)34-52(29-40(46)32-55)26-37-7-2-1-3-8-37/h1-12,23-25,35,39-40,48,54-55H,13-22,26-34H2/p+1
InChIKeyVUGNDOPSWBQIEO-UHFFFAOYSA-O
XLogP5.23
TPSA88.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.03
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol with MolForge

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Related Compounds

[2-benzyl-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 176970640
[8-[(5-fluoro-1-methylindol-3-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 176970605
[(4S)-2-benzyl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 99728174
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
8-(1H-indol-3-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225594
1-benzyl-4-ethynyl-3-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-ol
CID 162755258
3-[(4-benzylpiperazin-1-yl)methyl]-1H-indol-5-amine
CID 18894
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916068
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(furan-2-yl)methanone
CID 91924984
N-(3-fluorophenyl)-6-(1H-indol-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463005

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol?
The IUPAC name of [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol (CID 176970646) is [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol.
What is the SMILES notation for [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol?
The canonical SMILES for [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol is OCC1CN(CCc2cccc(-[n+]3c[nH]cc3CN3CCC4(CC3)CN(Cc3ccccc3)CC4CO)c2)CC12CCN(Cc1c[nH]c3ccccc13)CC2.
What is the InChIKey of [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol?
The InChIKey is VUGNDOPSWBQIEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H59N7O2/c54-31-39-28-51(33-45(39)14-19-49(20-15-45)27-38-24-48-44-12-5-4-11-43(38)44)18-13-36-9-6-10-41(23-36)53-35-47-25-42(53)30-50-21-16-46(17-22-50)34-52(29-40(46)32-55)26-37-7-2-1-3-8-37/h1-12,23-25,35,39-40,48,54-55H,13-22,26-34H2/p+1.
What are the key properties of [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol?
[2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol has a molecular weight of 743.03 g/mol, XLogP of 5.23, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[4-[[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1H-imidazol-3-ium-3-yl]phenyl]ethyl]-8-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol is sourced from PubChem (CID 176970646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).