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

C29H28N6O4 — CID 175212423

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

[4-[[4-amino-2-(furan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid (PubChem CID 175212423) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is [4-[[4-amino-2-(furan-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-(furan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid
• PubChem CID: 175212423
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: [4-[[4-amino-2-(furan-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(-c3ccoc3)nc3c(N)nc4ccccc4c32)cc1)C(=O)O
• InChI: InChI=1S/C29H28N6O4/c1-18(2)28(36)31-12-13-34(29(37)38)15-19-7-9-20(10-8-19)16-35-25-22-5-3-4-6-23(22)32-26(30)24(25)33-27(35)21-11-14-39-17-21/h3-11,14,17H,1,12-13,15-16H2,2H3,(H2,30,32)(H,31,36)(H,37,38)
• InChIKey: MBFKBBWLXWILLQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 139.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.65
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-(furan-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-(furan-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid (CID 175212423) is [4-[[4-amino-2-(furan-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-(furan-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-(furan-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(-c3ccoc3)nc3c(N)nc4ccccc4c32)cc1)C(=O)O.

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

The InChIKey is MBFKBBWLXWILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-18(2)28(36)31-12-13-34(29(37)38)15-19-7-9-20(10-8-19)16-35-25-22-5-3-4-6-23(22)32-26(30)24(25)33-27(35)21-11-14-39-17-21/h3-11,14,17H,1,12-13,15-16H2,2H3,(H2,30,32)(H,31,36)(H,37,38).

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

[4-[[4-amino-2-(furan-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 524.58 g/mol, XLogP of 4.65, 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-(furan-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 175212423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).