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

C31H33N7O5 — CID 51360777

IUPAC8-[[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
SMILESCOc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC
InChIInChI=1S/C31H33N7O5/c1-40-25-10-6-9-23(28(25)41-2)27(29-33-34-35-38(29)22-11-12-24-26(19-22)43-18-17-42-24)36-15-13-31(14-16-36)30(39)32-20-37(31)21-7-4-3-5-8-21/h3-12,19,27H,13-18,20H2,1-2H3,(H,32,39)
InChIKeyAPGDNZOLQBNHJT-UHFFFAOYSA-N
MW583.65 g/mol
LogP2.97
Rot. Bonds7

About 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

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 (PubChem CID 51360777) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID51360777
Molecular FormulaC31H33N7O5
Molecular Weight583.65 g/mol
Exact Mass583.25
IUPAC Name8-[[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
SMILESCOc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC
InChIInChI=1S/C31H33N7O5/c1-40-25-10-6-9-23(28(25)41-2)27(29-33-34-35-38(29)22-11-12-24-26(19-22)43-18-17-42-24)36-15-13-31(14-16-36)30(39)32-20-37(31)21-7-4-3-5-8-21/h3-12,19,27H,13-18,20H2,1-2H3,(H,32,39)
InChIKeyAPGDNZOLQBNHJT-UHFFFAOYSA-N
XLogP2.97
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC.
What is the InChIKey of 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?
The InChIKey is APGDNZOLQBNHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-40-25-10-6-9-23(28(25)41-2)27(29-33-34-35-38(29)22-11-12-24-26(19-22)43-18-17-42-24)36-15-13-31(14-16-36)30(39)32-20-37(31)21-7-4-3-5-8-21/h3-12,19,27H,13-18,20H2,1-2H3,(H,32,39).
What are the key properties of 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?
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 has a molecular weight of 583.65 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51360777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).