N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide

C39H57N5O — CID 138644999

About N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide

N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide (PubChem CID 138644999) has the molecular formula C39H57N5O and a molecular weight of 611.92 g/mol. Its IUPAC name is N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide.

Molecular Properties

• Compound Name: N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide
• PubChem CID: 138644999
• Molecular Formula: C39H57N5O
• Molecular Weight: 611.92 g/mol
• Exact Mass: 611.46
• IUPAC Name: N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide
• SMILES: CCCCCCCCCCCCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(NC(C)(C)C)nc4ccccc4c32)cc1
• InChI: InChI=1S/C39H57N5O/c1-6-8-10-11-12-13-14-15-16-17-23-35(45)40-28-30-24-26-31(27-25-30)29-44-34(22-9-7-2)42-36-37(44)32-20-18-19-21-33(32)41-38(36)43-39(3,4)5/h18-21,24-27H,6-17,22-23,28-29H2,1-5H3,(H,40,45)(H,41,43)
• InChIKey: LDKWPCOTLFPXEC-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.92
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide?

The IUPAC name of N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide (CID 138644999) is N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide.

What is the SMILES notation for N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide?

The canonical SMILES for N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide is CCCCCCCCCCCCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(NC(C)(C)C)nc4ccccc4c32)cc1.

What is the InChIKey of N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide?

The InChIKey is LDKWPCOTLFPXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N5O/c1-6-8-10-11-12-13-14-15-16-17-23-35(45)40-28-30-24-26-31(27-25-30)29-44-34(22-9-7-2)42-36-37(44)32-20-18-19-21-33(32)41-38(36)43-39(3,4)5/h18-21,24-27H,6-17,22-23,28-29H2,1-5H3,(H,40,45)(H,41,43).

What are the key properties of N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide?

N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide has a molecular weight of 611.92 g/mol, XLogP of 10.11, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tridecanamide is sourced from PubChem (CID 138644999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).