4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide

C42H68N8O5 — CID 154972217

IUPAC4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide
SMILESCCCCCCCCCCCNC(=O)CCOCCOCCNC(=O)CCC(=O)N1CCN(CCn2c(CCCC)nc3c(N)nc4ccccc4c32)CC1
InChIInChI=1S/C42H68N8O5/c1-3-5-7-8-9-10-11-12-15-22-44-38(52)21-30-54-32-33-55-31-23-45-37(51)19-20-39(53)49-27-24-48(25-28-49)26-29-50-36(18-6-4-2)47-40-41(50)34-16-13-14-17-35(34)46-42(40)43/h13-14,16-17H,3-12,15,18-33H2,1-2H3,(H2,43,46)(H,44,52)(H,45,51)
InChIKeyGDKVJSOEZQETIE-UHFFFAOYSA-N
MW765.06 g/mol
LogP5.62
Rot. Bonds28

About 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide

4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide (PubChem CID 154972217) has the molecular formula C42H68N8O5 and a molecular weight of 765.06 g/mol. Its IUPAC name is 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide.

Molecular Properties

Compound Name4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide
PubChem CID154972217
Molecular FormulaC42H68N8O5
Molecular Weight765.06 g/mol
Exact Mass764.53
IUPAC Name4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide
SMILESCCCCCCCCCCCNC(=O)CCOCCOCCNC(=O)CCC(=O)N1CCN(CCn2c(CCCC)nc3c(N)nc4ccccc4c32)CC1
InChIInChI=1S/C42H68N8O5/c1-3-5-7-8-9-10-11-12-15-22-44-38(52)21-30-54-32-33-55-31-23-45-37(51)19-20-39(53)49-27-24-48(25-28-49)26-29-50-36(18-6-4-2)47-40-41(50)34-16-13-14-17-35(34)46-42(40)43/h13-14,16-17H,3-12,15,18-33H2,1-2H3,(H2,43,46)(H,44,52)(H,45,51)
InChIKeyGDKVJSOEZQETIE-UHFFFAOYSA-N
XLogP5.62
TPSA156.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide?
The IUPAC name of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide (CID 154972217) is 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide.
What is the SMILES notation for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide?
The canonical SMILES for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide is CCCCCCCCCCCNC(=O)CCOCCOCCNC(=O)CCC(=O)N1CCN(CCn2c(CCCC)nc3c(N)nc4ccccc4c32)CC1.
What is the InChIKey of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide?
The InChIKey is GDKVJSOEZQETIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N8O5/c1-3-5-7-8-9-10-11-12-15-22-44-38(52)21-30-54-32-33-55-31-23-45-37(51)19-20-39(53)49-27-24-48(25-28-49)26-29-50-36(18-6-4-2)47-40-41(50)34-16-13-14-17-35(34)46-42(40)43/h13-14,16-17H,3-12,15,18-33H2,1-2H3,(H2,43,46)(H,44,52)(H,45,51).
What are the key properties of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide?
4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide has a molecular weight of 765.06 g/mol, XLogP of 5.62, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-[2-[2-[3-oxo-3-(undecylamino)propoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 154972217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).