[4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid

C28H30N6O4 — CID 175204979

About [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid

[4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid (PubChem CID 175204979) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid
• PubChem CID: 175204979
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid
• SMILES: C=C(C)C(=O)NCCN(Cc1ccc(Cn2c(C3COC3)nc3c(N)nc4ccccc4c32)cc1)C(=O)O
• InChI: InChI=1S/C28H30N6O4/c1-17(2)27(35)30-11-12-33(28(36)37)13-18-7-9-19(10-8-18)14-34-24-21-5-3-4-6-22(21)31-25(29)23(24)32-26(34)20-15-38-16-20/h3-10,20H,1,11-16H2,2H3,(H2,29,31)(H,30,35)(H,36,37)
• InChIKey: CYDPPNGNJJZCIM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid?

The IUPAC name of [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid (CID 175204979) is [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid.

What is the SMILES notation for [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid?

The canonical SMILES for [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid is C=C(C)C(=O)NCCN(Cc1ccc(Cn2c(C3COC3)nc3c(N)nc4ccccc4c32)cc1)C(=O)O.

What is the InChIKey of [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid?

The InChIKey is CYDPPNGNJJZCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-17(2)27(35)30-11-12-33(28(36)37)13-18-7-9-19(10-8-18)14-34-24-21-5-3-4-6-22(21)31-25(29)23(24)32-26(34)20-15-38-16-20/h3-10,20H,1,11-16H2,2H3,(H2,29,31)(H,30,35)(H,36,37).

What are the key properties of [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid?

[4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid has a molecular weight of 514.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-amino-2-(oxetan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid is sourced from PubChem (CID 175204979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).