8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H31N7O — CID 51360790

IUPAC8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C26H31N7O/c1-18-7-6-8-19(2)22(18)33-24(28-29-30-33)23(20-11-12-20)31-15-13-26(14-16-31)25(34)27-17-32(26)21-9-4-3-5-10-21/h3-10,20,23H,11-17H2,1-2H3,(H,27,34)
InChIKeyYCXIVLAGKPRKAS-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.16
Rot. Bonds5

About 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360790) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360790
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C26H31N7O/c1-18-7-6-8-19(2)22(18)33-24(28-29-30-33)23(20-11-12-20)31-15-13-26(14-16-31)25(34)27-17-32(26)21-9-4-3-5-10-21/h3-10,20,23H,11-17H2,1-2H3,(H,27,34)
InChIKeyYCXIVLAGKPRKAS-UHFFFAOYSA-N
XLogP3.16
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360790) is 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is YCXIVLAGKPRKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-18-7-6-8-19(2)22(18)33-24(28-29-30-33)23(20-11-12-20)31-15-13-26(14-16-31)25(34)27-17-32(26)21-9-4-3-5-10-21/h3-10,20,23H,11-17H2,1-2H3,(H,27,34).
What are the key properties of 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).