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

C29H31N7O3 — CID 51360799

IUPAC8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C29H31N7O3/c1-38-24-12-8-21(9-13-24)26(27-31-32-33-36(27)23-10-14-25(39-2)15-11-23)34-18-16-29(17-19-34)28(37)30-20-35(29)22-6-4-3-5-7-22/h3-15,26H,16-20H2,1-2H3,(H,30,37)
InChIKeyRQRXPOYEJZFRAF-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.20
Rot. Bonds7

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

8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360799) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360799
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C29H31N7O3/c1-38-24-12-8-21(9-13-24)26(27-31-32-33-36(27)23-10-14-25(39-2)15-11-23)34-18-16-29(17-19-34)28(37)30-20-35(29)22-6-4-3-5-7-22/h3-15,26H,16-20H2,1-2H3,(H,30,37)
InChIKeyRQRXPOYEJZFRAF-UHFFFAOYSA-N
XLogP3.20
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360799) is 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is RQRXPOYEJZFRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-38-24-12-8-21(9-13-24)26(27-31-32-33-36(27)23-10-14-25(39-2)15-11-23)34-18-16-29(17-19-34)28(37)30-20-35(29)22-6-4-3-5-7-22/h3-15,26H,16-20H2,1-2H3,(H,30,37).
What are the key properties of 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 525.61 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).