1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione

C35H43N5O5 — CID 153389010

About 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione

1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione (PubChem CID 153389010) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione
• PubChem CID: 153389010
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione
• SMILES: CCCCc1nc2c(N)nc3cc(C(C)(C)CCOCCC(C)(C)N4C(=O)C=CC4=O)ccc3c2n1Cc1cccc(O)c1O
• InChI: InChI=1S/C35H43N5O5/c1-6-7-11-27-38-30-31(39(27)21-22-9-8-10-26(41)32(22)44)24-13-12-23(20-25(24)37-33(30)36)34(2,3)16-18-45-19-17-35(4,5)40-28(42)14-15-29(40)43/h8-10,12-15,20,41,44H,6-7,11,16-19,21H2,1-5H3,(H2,36,37)
• InChIKey: WGTVEWPYZTXQFM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 143.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione (CID 153389010) is 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione is CCCCc1nc2c(N)nc3cc(C(C)(C)CCOCCC(C)(C)N4C(=O)C=CC4=O)ccc3c2n1Cc1cccc(O)c1O.

What is the InChIKey of 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione?

The InChIKey is WGTVEWPYZTXQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-6-7-11-27-38-30-31(39(27)21-22-9-8-10-26(41)32(22)44)24-13-12-23(20-25(24)37-33(30)36)34(2,3)16-18-45-19-17-35(4,5)40-28(42)14-15-29(40)43/h8-10,12-15,20,41,44H,6-7,11,16-19,21H2,1-5H3,(H2,36,37).

What are the key properties of 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione?

1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione has a molecular weight of 613.76 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 153389010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).