3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one

C30H36N6OS — CID 68951049

IUPAC3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one
SMILESO=C(c1ccc(CN2CCC3(CC2)CCN(Cc2cccs2)C3)cc1)C(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C30H36N6OS/c37-29(25(18-27-31-10-11-32-27)19-28-33-12-13-34-28)24-5-3-23(4-6-24)20-35-14-7-30(8-15-35)9-16-36(22-30)21-26-2-1-17-38-26/h1-6,10-13,17,25H,7-9,14-16,18-22H2,(H,31,32)(H,33,34)
InChIKeyIBQRJUVXCAIAAN-UHFFFAOYSA-N
MW528.73 g/mol
LogP4.97
Rot. Bonds10

About 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one

3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one (PubChem CID 68951049) has the molecular formula C30H36N6OS and a molecular weight of 528.73 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one
PubChem CID68951049
Molecular FormulaC30H36N6OS
Molecular Weight528.73 g/mol
Exact Mass528.27
IUPAC Name3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one
SMILESO=C(c1ccc(CN2CCC3(CC2)CCN(Cc2cccs2)C3)cc1)C(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C30H36N6OS/c37-29(25(18-27-31-10-11-32-27)19-28-33-12-13-34-28)24-5-3-23(4-6-24)20-35-14-7-30(8-15-35)9-16-36(22-30)21-26-2-1-17-38-26/h1-6,10-13,17,25H,7-9,14-16,18-22H2,(H,31,32)(H,33,34)
InChIKeyIBQRJUVXCAIAAN-UHFFFAOYSA-N
XLogP4.97
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one?
The IUPAC name of 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one (CID 68951049) is 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one?
The canonical SMILES for 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one is O=C(c1ccc(CN2CCC3(CC2)CCN(Cc2cccs2)C3)cc1)C(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one?
The InChIKey is IBQRJUVXCAIAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6OS/c37-29(25(18-27-31-10-11-32-27)19-28-33-12-13-34-28)24-5-3-23(4-6-24)20-35-14-7-30(8-15-35)9-16-36(22-30)21-26-2-1-17-38-26/h1-6,10-13,17,25H,7-9,14-16,18-22H2,(H,31,32)(H,33,34).
What are the key properties of 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one?
3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one has a molecular weight of 528.73 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one is sourced from PubChem (CID 68951049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).