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

C26H31N7O — CID 51360839

IUPAC8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1C1CCCC1)CC2
InChIInChI=1S/C26H31N7O/c34-25-26(32(19-27-25)21-11-5-2-6-12-21)15-17-31(18-16-26)23(20-9-3-1-4-10-20)24-28-29-30-33(24)22-13-7-8-14-22/h1-6,9-12,22-23H,7-8,13-19H2,(H,27,34)
InChIKeyLXMPVHNIEQDDIV-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.31
Rot. Bonds5

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

8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360839) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360839
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1C1CCCC1)CC2
InChIInChI=1S/C26H31N7O/c34-25-26(32(19-27-25)21-11-5-2-6-12-21)15-17-31(18-16-26)23(20-9-3-1-4-10-20)24-28-29-30-33(24)22-13-7-8-14-22/h1-6,9-12,22-23H,7-8,13-19H2,(H,27,34)
InChIKeyLXMPVHNIEQDDIV-UHFFFAOYSA-N
XLogP3.31
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360839) is 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1C1CCCC1)CC2.
What is the InChIKey of 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is LXMPVHNIEQDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c34-25-26(32(19-27-25)21-11-5-2-6-12-21)15-17-31(18-16-26)23(20-9-3-1-4-10-20)24-28-29-30-33(24)22-13-7-8-14-22/h1-6,9-12,22-23H,7-8,13-19H2,(H,27,34).
What are the key properties of 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).