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

C29H28N8O3 — CID 175212026

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

[4-[(4-amino-2-pyridazin-3-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid (PubChem CID 175212026) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is [4-[(4-amino-2-pyridazin-3-ylimidazo[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-pyridazin-3-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid
• PubChem CID: 175212026
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: [4-[(4-amino-2-pyridazin-3-ylimidazo[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(-c3cccnn3)nc3c(N)nc4ccccc4c32)cc1)C(=O)O
• InChI: InChI=1S/C29H28N8O3/c1-18(2)28(38)31-14-15-36(29(39)40)16-19-9-11-20(12-10-19)17-37-25-21-6-3-4-7-22(21)33-26(30)24(25)34-27(37)23-8-5-13-32-35-23/h3-13H,1,14-17H2,2H3,(H2,30,33)(H,31,38)(H,39,40)
• InChIKey: FXYWKDMBNJFMRE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 152.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-pyridazin-3-ylimidazo[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-pyridazin-3-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid (CID 175212026) is [4-[(4-amino-2-pyridazin-3-ylimidazo[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-pyridazin-3-ylimidazo[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-pyridazin-3-ylimidazo[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(-c3cccnn3)nc3c(N)nc4ccccc4c32)cc1)C(=O)O.

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

The InChIKey is FXYWKDMBNJFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-18(2)28(38)31-14-15-36(29(39)40)16-19-9-11-20(12-10-19)17-37-25-21-6-3-4-7-22(21)33-26(30)24(25)34-27(37)23-8-5-13-32-35-23/h3-13H,1,14-17H2,2H3,(H2,30,33)(H,31,38)(H,39,40).

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

[4-[(4-amino-2-pyridazin-3-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid has a molecular weight of 536.60 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-amino-2-pyridazin-3-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[2-(2-methylprop-2-enoylamino)ethyl]carbamic acid is sourced from PubChem (CID 175212026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).