8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H33N7O2 — CID 51360796

IUPAC8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(CCc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C30H33N7O2/c1-39-26-15-13-25(14-16-26)37-28(32-33-34-37)27(17-12-23-8-4-2-5-9-23)35-20-18-30(19-21-35)29(38)31-22-36(30)24-10-6-3-7-11-24/h2-11,13-16,27H,12,17-22H2,1H3,(H,31,38)
InChIKeyXLRWXRFHHYVTDA-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.77
Rot. Bonds8

About 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360796) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360796
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(CCc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C30H33N7O2/c1-39-26-15-13-25(14-16-26)37-28(32-33-34-37)27(17-12-23-8-4-2-5-9-23)35-20-18-30(19-21-35)29(38)31-22-36(30)24-10-6-3-7-11-24/h2-11,13-16,27H,12,17-22H2,1H3,(H,31,38)
InChIKeyXLRWXRFHHYVTDA-UHFFFAOYSA-N
XLogP3.77
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one
CID 3195790
N-{2-[(3R,4S)-4-({2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenylpiperidin-1-yl]-2-oxoethyl}acetamide
CID 11852872
3-{(2,3-Dihydro-indol-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-6-methoxy-1H-quinolin-2-one
CID 649332
2-acetamido-3-(4-methoxyphenyl)-N-[1-(1-phenyl-5-tetrazolyl)-4-piperidinyl]propanamide
CID 652603
N-[[1-(3,4-dimethylphenyl)-5-tetrazolyl]methyl]-1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 16030219
N-[2-[(3S,4R)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 11756817
N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 23080140
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
3-[(R)-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1471063
1-(4-fluorophenyl)-N-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)methyl)-5-oxopyrrolidine-3-carboxamide
CID 18565526
3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360332
3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360335

Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360796) is 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(-n2nnnc2C(CCc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XLRWXRFHHYVTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-39-26-15-13-25(14-16-26)37-28(32-33-34-37)27(17-12-23-8-4-2-5-9-23)35-20-18-30(19-21-35)29(38)31-22-36(30)24-10-6-3-7-11-24/h2-11,13-16,27H,12,17-22H2,1H3,(H,31,38).
What are the key properties of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 523.64 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).