N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide

C47H51N7O8S — CID 172523422

About N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide

N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide (PubChem CID 172523422) has the molecular formula C47H51N7O8S and a molecular weight of 874.03 g/mol. Its IUPAC name is N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide
• PubChem CID: 172523422
• Molecular Formula: C47H51N7O8S
• Molecular Weight: 874.03 g/mol
• Exact Mass: 873.35
• IUPAC Name: N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COCCNC(=O)CCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C47H51N7O8S/c1-4-5-10-39-53-41-42(31-8-6-7-9-36(31)52-43(41)48)54(39)26-46(2,3)27-60-22-18-49-40(57)17-20-59-21-19-50-45(63)51-28-11-14-33-32(23-28)44(58)62-47(33)34-15-12-29(55)24-37(34)61-38-25-30(56)13-16-35(38)47/h6-9,11-16,23-25,55-56H,4-5,10,17-22,26-27H2,1-3H3,(H2,48,52)(H,49,57)(H2,50,51,63)
• InChIKey: GWQSKUVZTSNQJY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 204.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	874.03
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?

The IUPAC name of N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide (CID 172523422) is N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide.

What is the SMILES notation for N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?

The canonical SMILES for N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COCCNC(=O)CCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?

The InChIKey is GWQSKUVZTSNQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N7O8S/c1-4-5-10-39-53-41-42(31-8-6-7-9-36(31)52-43(41)48)54(39)26-46(2,3)27-60-22-18-49-40(57)17-20-59-21-19-50-45(63)51-28-11-14-33-32(23-28)44(58)62-47(33)34-15-12-29(55)24-37(34)61-38-25-30(56)13-16-35(38)47/h6-9,11-16,23-25,55-56H,4-5,10,17-22,26-27H2,1-3H3,(H2,48,52)(H,49,57)(H2,50,51,63).

What are the key properties of N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?

N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide has a molecular weight of 874.03 g/mol, XLogP of 7.04, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide is sourced from PubChem (CID 172523422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).