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

C29H30N8O2 — CID 135282982

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

2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-pyrazin-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (PubChem CID 135282982) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-pyrazin-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-pyrazin-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• PubChem CID: 135282982
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-pyrazin-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• SMILES: C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3cnccn3)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C29H30N8O2/c1-19(2)15-32-13-14-39-29(38)34-16-20-7-9-21(10-8-20)18-37-26-22-5-3-4-6-23(22)35-27(30)25(26)36-28(37)24-17-31-11-12-33-24/h3-12,17,32H,1,13-16,18H2,2H3,(H2,30,35)(H,34,38)
• InChIKey: FZCXPGBGVLWXAS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 132.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-pyrazin-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-pyrazin-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (CID 135282982) is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-pyrazin-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-pyrazin-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-pyrazin-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3cnccn3)nc3c(N)nc4ccccc4c32)cc1.

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

The InChIKey is FZCXPGBGVLWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-19(2)15-32-13-14-39-29(38)34-16-20-7-9-21(10-8-20)18-37-26-22-5-3-4-6-23(22)35-27(30)25(26)36-28(37)24-17-31-11-12-33-24/h3-12,17,32H,1,13-16,18H2,2H3,(H2,30,35)(H,34,38).

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

2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-pyrazin-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enylamino)ethyl N-[[4-[(4-amino-2-pyrazin-2-ylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 135282982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).