2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

C29H30N6O2S — CID 135282945

About 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (PubChem CID 135282945) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• PubChem CID: 135282945
• Molecular Formula: C29H30N6O2S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• SMILES: C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3cccs3)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C29H30N6O2S/c1-19(2)16-31-13-14-37-29(36)32-17-20-9-11-21(12-10-20)18-35-26-22-6-3-4-7-23(22)33-27(30)25(26)34-28(35)24-8-5-15-38-24/h3-12,15,31H,1,13-14,16-18H2,2H3,(H2,30,33)(H,32,36)
• InChIKey: FINWEWJAWHSCNR-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The IUPAC name of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (CID 135282945) is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3cccs3)nc3c(N)nc4ccccc4c32)cc1.

What is the InChIKey of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The InChIKey is FINWEWJAWHSCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-19(2)16-31-13-14-37-29(36)32-17-20-9-11-21(12-10-20)18-35-26-22-6-3-4-7-23(22)33-27(30)25(26)34-28(35)24-8-5-15-38-24/h3-12,15,31H,1,13-14,16-18H2,2H3,(H2,30,33)(H,32,36).

What are the key properties of 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate has a molecular weight of 526.67 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 135282945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).