3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene

C31H34N6 — CID 141396840

IUPAC3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene
SMILESCCCCC1=NC2(CCCC2)CN1c1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C31H34N6/c1-2-3-15-29-32-31(20-9-10-21-31)23-36(29)26-18-16-25(17-19-26)27-13-7-8-14-28(27)30-33-34-35-37(30)22-24-11-5-4-6-12-24/h4-8,11-14,16-19H,2-3,9-10,15,20-23H2,1H3
InChIKeyNRNRHEYZJKICBV-UHFFFAOYSA-N
MW490.66 g/mol
LogP6.78
Rot. Bonds8

About 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene

3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene (PubChem CID 141396840) has the molecular formula C31H34N6 and a molecular weight of 490.66 g/mol. Its IUPAC name is 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene.

Molecular Properties

Compound Name3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene
PubChem CID141396840
Molecular FormulaC31H34N6
Molecular Weight490.66 g/mol
Exact Mass490.28
IUPAC Name3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene
SMILESCCCCC1=NC2(CCCC2)CN1c1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C31H34N6/c1-2-3-15-29-32-31(20-9-10-21-31)23-36(29)26-18-16-25(17-19-26)27-13-7-8-14-28(27)30-33-34-35-37(30)22-24-11-5-4-6-12-24/h4-8,11-14,16-19H,2-3,9-10,15,20-23H2,1H3
InChIKeyNRNRHEYZJKICBV-UHFFFAOYSA-N
XLogP6.78
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
CID 160540081
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15449850
3-(1-benzyltetrazol-5-yl)-2-methylaniline
CID 61353888
1-benzyl-4-butyl-5-(2-methylphenyl)triazole
CID 102474944
[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-tributylstannane
CID 68990322
2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione
CID 139613711
3-(1-benzyltetrazol-5-yl)-4-fluoro-5-methylaniline
CID 103298118
1-benzyl-5-(2,3-difluorophenyl)tetrazole
CID 11543614
1-benzyl-5-(1-benzyl-2-methyl-4-phenylpyrrol-3-yl)tetrazole
CID 132581377
[4-(1-benzyltetrazol-5-yl)phenyl]methanamine
CID 82228443
methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate
CID 123709792
5-[2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14987334

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene?
The IUPAC name of 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene (CID 141396840) is 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene.
What is the SMILES notation for 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene?
The canonical SMILES for 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene is CCCCC1=NC2(CCCC2)CN1c1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene?
The InChIKey is NRNRHEYZJKICBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6/c1-2-3-15-29-32-31(20-9-10-21-31)23-36(29)26-18-16-25(17-19-26)27-13-7-8-14-28(27)30-33-34-35-37(30)22-24-11-5-4-6-12-24/h4-8,11-14,16-19H,2-3,9-10,15,20-23H2,1H3.
What are the key properties of 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene?
3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene has a molecular weight of 490.66 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]-2-butyl-1,3-diazaspiro[4.4]non-1-ene is sourced from PubChem (CID 141396840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).