2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate

C29H32N6O4 — CID 135283176

About 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate

2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 135283176) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
• PubChem CID: 135283176
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
• SMILES: C=C(C)C(=O)NCCOC(=O)NCc1ccc(Cn2c(C3CCCO3)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C29H32N6O4/c1-18(2)28(36)31-13-15-39-29(37)32-16-19-9-11-20(12-10-19)17-35-25-21-6-3-4-7-22(21)33-26(30)24(25)34-27(35)23-8-5-14-38-23/h3-4,6-7,9-12,23H,1,5,8,13-17H2,2H3,(H2,30,33)(H,31,36)(H,32,37)
• InChIKey: IZWDGCISQZINBQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (CID 135283176) is 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate.

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

The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is C=C(C)C(=O)NCCOC(=O)NCc1ccc(Cn2c(C3CCCO3)nc3c(N)nc4ccccc4c32)cc1.

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

The InChIKey is IZWDGCISQZINBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-18(2)28(36)31-13-15-39-29(37)32-16-19-9-11-20(12-10-19)17-35-25-21-6-3-4-7-22(21)33-26(30)24(25)34-27(35)23-8-5-14-38-23/h3-4,6-7,9-12,23H,1,5,8,13-17H2,2H3,(H2,30,33)(H,31,36)(H,32,37).

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

2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 528.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(oxolan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 135283176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).