8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H29N7O — CID 51360817

IUPAC8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1Cc1ccccc1)CC2
InChIInChI=1S/C28H29N7O/c36-27-28(34(21-29-27)24-14-8-3-9-15-24)16-18-33(19-17-28)25(23-12-6-2-7-13-23)26-30-31-32-35(26)20-22-10-4-1-5-11-22/h1-15,25H,16-21H2,(H,29,36)
InChIKeyULABYQZWINHTSC-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.24
Rot. Bonds6

About 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360817) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360817
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1Cc1ccccc1)CC2
InChIInChI=1S/C28H29N7O/c36-27-28(34(21-29-27)24-14-8-3-9-15-24)16-18-33(19-17-28)25(23-12-6-2-7-13-23)26-30-31-32-35(26)20-22-10-4-1-5-11-22/h1-15,25H,16-21H2,(H,29,36)
InChIKeyULABYQZWINHTSC-UHFFFAOYSA-N
XLogP3.24
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360817) is 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1Cc1ccccc1)CC2.
What is the InChIKey of 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ULABYQZWINHTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c36-27-28(34(21-29-27)24-14-8-3-9-15-24)16-18-33(19-17-28)25(23-12-6-2-7-13-23)26-30-31-32-35(26)20-22-10-4-1-5-11-22/h1-15,25H,16-21H2,(H,29,36).
What are the key properties of 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 479.59 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).