1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide

C44H70N8O5 — CID 154972230

About 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide

1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide (PubChem CID 154972230) has the molecular formula C44H70N8O5 and a molecular weight of 791.09 g/mol. Its IUPAC name is 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
• PubChem CID: 154972230
• Molecular Formula: C44H70N8O5
• Molecular Weight: 791.09 g/mol
• Exact Mass: 790.55
• IUPAC Name: 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C1CCC(C(=O)NCCOCCOCCC(=O)NCC2CCCCCCC(CN)C2)CC1
• InChI: InChI=1S/C44H70N8O5/c1-2-3-16-38-51-40-41(36-14-8-9-15-37(36)50-42(40)46)52(38)24-11-10-22-47-43(54)34-17-19-35(20-18-34)44(55)48-23-26-57-28-27-56-25-21-39(53)49-31-33-13-7-5-4-6-12-32(29-33)30-45/h8-9,14-15,32-35H,2-7,10-13,16-31,45H2,1H3,(H2,46,50)(H,47,54)(H,48,55)(H,49,53)
• InChIKey: BBZAXGCFNSGRHB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 188.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.09
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

The IUPAC name of 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide (CID 154972230) is 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

The canonical SMILES for 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C1CCC(C(=O)NCCOCCOCCC(=O)NCC2CCCCCCC(CN)C2)CC1.

What is the InChIKey of 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

The InChIKey is BBZAXGCFNSGRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N8O5/c1-2-3-16-38-51-40-41(36-14-8-9-15-37(36)50-42(40)46)52(38)24-11-10-22-47-43(54)34-17-19-35(20-18-34)44(55)48-23-26-57-28-27-56-25-21-39(53)49-31-33-13-7-5-4-6-12-32(29-33)30-45/h8-9,14-15,32-35H,2-7,10-13,16-31,45H2,1H3,(H2,46,50)(H,47,54)(H,48,55)(H,49,53).

What are the key properties of 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 791.09 g/mol, XLogP of 5.80, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-[2-[2-[3-[[3-(aminomethyl)cyclononyl]methylamino]-3-oxopropoxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 154972230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).