4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide

C43H58N8O5 — CID 154972162

IUPAC4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCc2ccccccccc2C)CC1
InChIInChI=1S/C43H58N8O5/c1-3-4-17-37-48-41-42(35-15-11-12-16-36(35)47-43(41)44)51(37)27-24-49-22-25-50(26-23-49)40(54)19-18-38(52)45-21-29-56-31-30-55-28-20-39(53)46-32-34-14-10-8-6-5-7-9-13-33(34)2/h5-16H,3-4,17-32H2,1-2H3,(H2,44,47)(H,45,52)(H,46,53)/b6-5-,7-5-,8-6-,9-7+,10-8+,13-9+,14-10+,33-13-,34-14-,34-33+
InChIKeyIWVHNLNJOVYHLA-JNSTXZQSSA-N
MW766.99 g/mol
LogP4.72
Rot. Bonds20

About 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide

4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide (PubChem CID 154972162) has the molecular formula C43H58N8O5 and a molecular weight of 766.99 g/mol. Its IUPAC name is 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide
PubChem CID154972162
Molecular FormulaC43H58N8O5
Molecular Weight766.99 g/mol
Exact Mass766.45
IUPAC Name4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCc2ccccccccc2C)CC1
InChIInChI=1S/C43H58N8O5/c1-3-4-17-37-48-41-42(35-15-11-12-16-36(35)47-43(41)44)51(37)27-24-49-22-25-50(26-23-49)40(54)19-18-38(52)45-21-29-56-31-30-55-28-20-39(53)46-32-34-14-10-8-6-5-7-9-13-33(34)2/h5-16H,3-4,17-32H2,1-2H3,(H2,44,47)(H,45,52)(H,46,53)/b6-5-,7-5-,8-6-,9-7+,10-8+,13-9+,14-10+,33-13-,34-14-,34-33+
InChIKeyIWVHNLNJOVYHLA-JNSTXZQSSA-N
XLogP4.72
TPSA156.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.99
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide with MolForge

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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]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide?
The IUPAC name of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide (CID 154972162) is 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCc2ccccccccc2C)CC1.
What is the InChIKey of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide?
The InChIKey is IWVHNLNJOVYHLA-JNSTXZQSSA-N. The full InChI is InChI=1S/C43H58N8O5/c1-3-4-17-37-48-41-42(35-15-11-12-16-36(35)47-43(41)44)51(37)27-24-49-22-25-50(26-23-49)40(54)19-18-38(52)45-21-29-56-31-30-55-28-20-39(53)46-32-34-14-10-8-6-5-7-9-13-33(34)2/h5-16H,3-4,17-32H2,1-2H3,(H2,44,47)(H,45,52)(H,46,53)/b6-5-,7-5-,8-6-,9-7+,10-8+,13-9+,14-10+,33-13-,34-14-,34-33+.
What are the key properties of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide?
4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 766.99 g/mol, XLogP of 4.72, 20 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]-N-[2-[2-[3-[(10-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-3-oxopropoxy]ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 154972162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).