5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione

C27H28N8O2 — CID 19391254

IUPAC5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione
SMILESCCCCCc1nc2c(=O)n3n(c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)CCC3
InChIInChI=1S/C27H28N8O2/c1-2-3-4-10-22-28-23-24(27(37)35-16-7-15-34(35)26(23)36)33(22)17-18-11-13-19(14-12-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-6,8-9,11-14H,2-4,7,10,15-17H2,1H3,(H,29,30,31,32)
InChIKeyMMSHQLMCGJHOBI-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.39
Rot. Bonds8

About 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione

5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione (PubChem CID 19391254) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione.

Molecular Properties

Compound Name5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione
PubChem CID19391254
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione
SMILESCCCCCc1nc2c(=O)n3n(c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)CCC3
InChIInChI=1S/C27H28N8O2/c1-2-3-4-10-22-28-23-24(27(37)35-16-7-15-34(35)26(23)36)33(22)17-18-11-13-19(14-12-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-6,8-9,11-14H,2-4,7,10,15-17H2,1H3,(H,29,30,31,32)
InChIKeyMMSHQLMCGJHOBI-UHFFFAOYSA-N
XLogP3.39
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione with MolForge

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Related Compounds

5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione
CID 19391249
2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 20604726
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291
2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 67947189
8-pentyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54399430
3-(cyclopropylmethyl)-1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54210835
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-ol
CID 15069399
3-(cyclopropylmethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54130686
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
2-butyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one
CID 10099064

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione?
The IUPAC name of 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione (CID 19391254) is 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione.
What is the SMILES notation for 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione?
The canonical SMILES for 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione is CCCCCc1nc2c(=O)n3n(c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)CCC3.
What is the InChIKey of 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione?
The InChIKey is MMSHQLMCGJHOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-2-3-4-10-22-28-23-24(27(37)35-16-7-15-34(35)26(23)36)33(22)17-18-11-13-19(14-12-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-6,8-9,11-14H,2-4,7,10,15-17H2,1H3,(H,29,30,31,32).
What are the key properties of 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione?
5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione has a molecular weight of 496.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione is sourced from PubChem (CID 19391254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).