N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C28H39N5O3S — CID 71190859

About N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 71190859) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
• PubChem CID: 71190859
• Molecular Formula: C28H39N5O3S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.28
• IUPAC Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C
• InChI: InChI=1S/C28H39N5O3S/c1-4-5-12-23-32-24-25(20-10-6-7-11-21(20)31-26(24)29)33(23)16-9-8-15-30-37(35,36)18-28-14-13-19(17-22(28)34)27(28,2)3/h6-7,10-11,19,30H,4-5,8-9,12-18H2,1-3H3,(H2,29,31)/t19-,28-/m0/s1
• InChIKey: AWMWQVMPSIDYOG-VKGTZQKMSA-N
• XLogP: 4.60
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

The IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 71190859) is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

What is the SMILES notation for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

The canonical SMILES for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C.

What is the InChIKey of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

The InChIKey is AWMWQVMPSIDYOG-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-4-5-12-23-32-24-25(20-10-6-7-11-21(20)31-26(24)29)33(23)16-9-8-15-30-37(35,36)18-28-14-13-19(17-22(28)34)27(28,2)3/h6-7,10-11,19,30H,4-5,8-9,12-18H2,1-3H3,(H2,29,31)/t19-,28-/m0/s1.

What are the key properties of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 525.72 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 71190859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).