8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H35N7O3 — CID 51360830

IUPAC8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(C(c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC
InChIInChI=1S/C28H35N7O3/c1-37-23-14-8-13-22(25(23)38-2)24(26-30-31-32-35(26)21-11-6-7-12-21)33-17-15-28(16-18-33)27(36)29-19-34(28)20-9-4-3-5-10-20/h3-5,8-10,13-14,21,24H,6-7,11-12,15-19H2,1-2H3,(H,29,36)
InChIKeyMMJQEMKADIIIMB-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.32
Rot. Bonds7

About 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360830) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360830
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(C(c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC
InChIInChI=1S/C28H35N7O3/c1-37-23-14-8-13-22(25(23)38-2)24(26-30-31-32-35(26)21-11-6-7-12-21)33-17-15-28(16-18-33)27(36)29-19-34(28)20-9-4-3-5-10-20/h3-5,8-10,13-14,21,24H,6-7,11-12,15-19H2,1-2H3,(H,29,36)
InChIKeyMMJQEMKADIIIMB-UHFFFAOYSA-N
XLogP3.32
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360830) is 8-[(1-cyclopentyltetrazol-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-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1cccc(C(c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC.
What is the InChIKey of 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is MMJQEMKADIIIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-37-23-14-8-13-22(25(23)38-2)24(26-30-31-32-35(26)21-11-6-7-12-21)33-17-15-28(16-18-33)27(36)29-19-34(28)20-9-4-3-5-10-20/h3-5,8-10,13-14,21,24H,6-7,11-12,15-19H2,1-2H3,(H,29,36).
What are the key properties of 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 517.63 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).