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

C33H33N7O — CID 51360793

IUPAC8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C33H33N7O/c1-23-10-8-11-24(2)29(23)40-31(35-36-37-40)30(28-17-9-13-25-12-6-7-16-27(25)28)38-20-18-33(19-21-38)32(41)34-22-39(33)26-14-4-3-5-15-26/h3-17,30H,18-22H2,1-2H3,(H,34,41)
InChIKeyDIAQSRAGFAJXAQ-UHFFFAOYSA-N
MW543.68 g/mol
LogP4.95
Rot. Bonds5

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

8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360793) has the molecular formula C33H33N7O and a molecular weight of 543.68 g/mol. Its IUPAC name is 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360793
Molecular FormulaC33H33N7O
Molecular Weight543.68 g/mol
Exact Mass543.27
IUPAC Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C33H33N7O/c1-23-10-8-11-24(2)29(23)40-31(35-36-37-40)30(28-17-9-13-25-12-6-7-16-27(25)28)38-20-18-33(19-21-38)32(41)34-22-39(33)26-14-4-3-5-15-26/h3-17,30H,18-22H2,1-2H3,(H,34,41)
InChIKeyDIAQSRAGFAJXAQ-UHFFFAOYSA-N
XLogP4.95
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360777
8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-quinolin-4-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360779
8-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360823
8-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360854
8-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360778
4-[(S)-(2-chlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]morpholine
CID 30104890
4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline
CID 53300941
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360406
4-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylbutyl]morpholine
CID 3840584
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68693822
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91044974

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360793) is 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is DIAQSRAGFAJXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O/c1-23-10-8-11-24(2)29(23)40-31(35-36-37-40)30(28-17-9-13-25-12-6-7-16-27(25)28)38-20-18-33(19-21-38)32(41)34-22-39(33)26-14-4-3-5-15-26/h3-17,30H,18-22H2,1-2H3,(H,34,41).
What are the key properties of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 543.68 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).