13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one

C33H40N6O — CID 54023479

About 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one

13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one (PubChem CID 54023479) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one.

Molecular Properties

• Compound Name: 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one
• PubChem CID: 54023479
• Molecular Formula: C33H40N6O
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.33
• IUPAC Name: 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one
• SMILES: CCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCC1C2CC2CC1C2(C)C
• InChI: InChI=1S/C33H40N6O/c1-4-5-6-11-29-27(32(40)39-30-20-23-19-28(33(23,2)3)26(30)16-17-38(29)39)18-21-12-14-22(15-13-21)24-9-7-8-10-25(24)31-34-36-37-35-31/h7-10,12-15,23,26,28,30H,4-6,11,16-20H2,1-3H3,(H,34,35,36,37)
• InChIKey: LANXDCCJTFNJFV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one?

The IUPAC name of 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one (CID 54023479) is 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one.

What is the SMILES notation for 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one?

The canonical SMILES for 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one is CCCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCC1C2CC2CC1C2(C)C.

What is the InChIKey of 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one?

The InChIKey is LANXDCCJTFNJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O/c1-4-5-6-11-29-27(32(40)39-30-20-23-19-28(33(23,2)3)26(30)16-17-38(29)39)18-21-12-14-22(15-13-21)24-9-7-8-10-25(24)31-34-36-37-35-31/h7-10,12-15,23,26,28,30H,4-6,11,16-20H2,1-3H3,(H,34,35,36,37).

What are the key properties of 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one?

13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one has a molecular weight of 536.72 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-6-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,9-diazatetracyclo[10.1.1.02,10.05,9]tetradec-6-en-8-one is sourced from PubChem (CID 54023479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).