4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

C23H32N6 — CID 652320

IUPAC4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1ccc(C#N)cc1)N1CCCC2(CCCCC2)C1
InChIInChI=1S/C23H32N6/c1-22(2,3)29-21(25-26-27-29)20(19-10-8-18(16-24)9-11-19)28-15-7-14-23(17-28)12-5-4-6-13-23/h8-11,20H,4-7,12-15,17H2,1-3H3
InChIKeyXRUBVUARCYWWMP-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.44
Rot. Bonds3

About 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 652320) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
PubChem CID652320
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1ccc(C#N)cc1)N1CCCC2(CCCCC2)C1
InChIInChI=1S/C23H32N6/c1-22(2,3)29-21(25-26-27-29)20(19-10-8-18(16-24)9-11-19)28-15-7-14-23(17-28)12-5-4-6-13-23/h8-11,20H,4-7,12-15,17H2,1-3H3
InChIKeyXRUBVUARCYWWMP-UHFFFAOYSA-N
XLogP4.44
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-((1-benzyl-1H-tetrazol-5-yl)(4-((4-methylpiperazin-1-yl)methyl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44158698
3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 645425
1-[(1-Benzyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine
CID 3193465
1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
1-[(1-Benzyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 646451
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methyl]-benzonitrile
CID 648441
3-{[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 649376
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 650233
3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652657
4-[(1-Phenethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-thiomorpholine
CID 655758
1-Cyclohexyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazine
CID 655799
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-cyclopentyl-piperazine
CID 656049

Frequently Asked Questions

What is the IUPAC name of 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (CID 652320) is 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is CC(C)(C)n1nnnc1C(c1ccc(C#N)cc1)N1CCCC2(CCCCC2)C1.
What is the InChIKey of 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is XRUBVUARCYWWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-22(2,3)29-21(25-26-27-29)20(19-10-8-18(16-24)9-11-19)28-15-7-14-23(17-28)12-5-4-6-13-23/h8-11,20H,4-7,12-15,17H2,1-3H3.
What are the key properties of 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 392.55 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 652320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).