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

C28H29N7O3 — CID 135283150

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

2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-oxazol-5-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 135283150) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-oxazol-5-yl)imidazo[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-(1,2-oxazol-5-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
• PubChem CID: 135283150
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-oxazol-5-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
• SMILES: C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3ccno3)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C28H29N7O3/c1-18(2)15-30-13-14-37-28(36)31-16-19-7-9-20(10-8-19)17-35-25-21-5-3-4-6-22(21)33-26(29)24(25)34-27(35)23-11-12-32-38-23/h3-12,30H,1,13-17H2,2H3,(H2,29,33)(H,31,36)
• InChIKey: ICJHRJGYXJPNJD-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 133.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.26
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-(1,2-oxazol-5-yl)imidazo[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-(1,2-oxazol-5-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (CID 135283150) is 2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-oxazol-5-yl)imidazo[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-(1,2-oxazol-5-yl)imidazo[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-(1,2-oxazol-5-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is C=C(C)CNCCOC(=O)NCc1ccc(Cn2c(-c3ccno3)nc3c(N)nc4ccccc4c32)cc1.

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

The InChIKey is ICJHRJGYXJPNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-18(2)15-30-13-14-37-28(36)31-16-19-7-9-20(10-8-19)17-35-25-21-5-3-4-6-22(21)33-26(29)24(25)34-27(35)23-11-12-32-38-23/h3-12,30H,1,13-17H2,2H3,(H2,29,33)(H,31,36).

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

2-(2-methylprop-2-enylamino)ethyl N-[[4-[[4-amino-2-(1,2-oxazol-5-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 511.59 g/mol, XLogP of 4.26, 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-(1,2-oxazol-5-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 135283150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).