8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C27H31N7O2 — CID 51360850

IUPAC8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)(C)n1nnnc1C(c1cc2ccccc2o1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H31N7O2/c1-26(2,3)34-24(29-30-31-34)23(22-17-19-9-7-8-12-21(19)36-22)32-15-13-27(14-16-32)25(35)28-18-33(27)20-10-5-4-6-11-20/h4-12,17,23H,13-16,18H2,1-3H3,(H,28,35)
InChIKeyVGLSVPAEFVVSAL-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.69
Rot. Bonds4

About 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360850) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360850
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)(C)n1nnnc1C(c1cc2ccccc2o1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H31N7O2/c1-26(2,3)34-24(29-30-31-34)23(22-17-19-9-7-8-12-21(19)36-22)32-15-13-27(14-16-32)25(35)28-18-33(27)20-10-5-4-6-11-20/h4-12,17,23H,13-16,18H2,1-3H3,(H,28,35)
InChIKeyVGLSVPAEFVVSAL-UHFFFAOYSA-N
XLogP3.69
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 44473092
CID 44473092
CID 51360377
CID 51360377
CID 51360829
CID 51360829
CID 53301024
CID 53301024
CID 53300929
CID 53300929
CID 53301028
CID 53301028
CID 53301022
CID 53301022
CID 3220719
CID 3220719
CID 42936787
CID 42936787
CID 51360309
CID 51360309
CID 51360321
CID 51360321
CID 51360330
CID 51360330

Frequently Asked Questions

What is the IUPAC name of 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360850) is 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)(C)n1nnnc1C(c1cc2ccccc2o1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is VGLSVPAEFVVSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-26(2,3)34-24(29-30-31-34)23(22-17-19-9-7-8-12-21(19)36-22)32-15-13-27(14-16-32)25(35)28-18-33(27)20-10-5-4-6-11-20/h4-12,17,23H,13-16,18H2,1-3H3,(H,28,35).
What are the key properties of 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 485.59 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).