heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate

C74H130N6O9 — CID 168796266

IUPACheptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate
SMILESCCCCCCCOC(=O)CCCCCCCCN(CCCCCCCCC(=O)OCCCCCCC)CCOCCOCCN(CCCCCCCCC(=O)OCCCCCCC)CCCCCC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C
InChIInChI=1S/C74H130N6O9/c1-6-9-12-27-41-56-87-69(82)47-32-21-15-18-24-37-50-78(51-38-25-19-16-22-33-48-70(83)88-57-42-28-13-10-7-2)54-59-85-61-62-86-60-55-79(52-39-26-20-17-23-34-49-71(84)89-58-43-29-14-11-8-3)53-40-30-31-46-68(81)77-74-72-73(80(64-75-72)63-65(4)5)66-44-35-36-45-67(66)76-74/h35-36,44-45,64-65H,6-34,37-43,46-63H2,1-5H3,(H,76,77,81)
InChIKeyJRDFARQVMAQXPU-UHFFFAOYSA-N
MW1247.89 g/mol
LogP18.11
Rot. Bonds63

About heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate

heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate (PubChem CID 168796266) has the molecular formula C74H130N6O9 and a molecular weight of 1247.89 g/mol. Its IUPAC name is heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate.

Molecular Properties

Compound Nameheptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate
PubChem CID168796266
Molecular FormulaC74H130N6O9
Molecular Weight1247.89 g/mol
Exact Mass1246.99
IUPAC Nameheptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate
SMILESCCCCCCCOC(=O)CCCCCCCCN(CCCCCCCCC(=O)OCCCCCCC)CCOCCOCCN(CCCCCCCCC(=O)OCCCCCCC)CCCCCC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C
InChIInChI=1S/C74H130N6O9/c1-6-9-12-27-41-56-87-69(82)47-32-21-15-18-24-37-50-78(51-38-25-19-16-22-33-48-70(83)88-57-42-28-13-10-7-2)54-59-85-61-62-86-60-55-79(52-39-26-20-17-23-34-49-71(84)89-58-43-29-14-11-8-3)53-40-30-31-46-68(81)77-74-72-73(80(64-75-72)63-65(4)5)66-44-35-36-45-67(66)76-74/h35-36,44-45,64-65H,6-34,37-43,46-63H2,1-5H3,(H,76,77,81)
InChIKeyJRDFARQVMAQXPU-UHFFFAOYSA-N
XLogP18.11
TPSA163.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds63
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.89
LogP ≤ 518.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]heptanamide
CID 162361130
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
CID 163665582
2,2-dimethyl-N-[2-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]propanamide
CID 162785225
[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]hydrazine
CID 11107934
undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
CID 177302508
N'-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]methanediamine
CID 71085783
1-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]phenyl]ethanone
CID 121000271
octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
CID 142349884
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
1-hexadecylimidazo[4,5-c]quinolin-4-amine
CID 11418374
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 167147590

Frequently Asked Questions

What is the IUPAC name of heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate?
The IUPAC name of heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate (CID 168796266) is heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate.
What is the SMILES notation for heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate?
The canonical SMILES for heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate is CCCCCCCOC(=O)CCCCCCCCN(CCCCCCCCC(=O)OCCCCCCC)CCOCCOCCN(CCCCCCCCC(=O)OCCCCCCC)CCCCCC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C.
What is the InChIKey of heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate?
The InChIKey is JRDFARQVMAQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H130N6O9/c1-6-9-12-27-41-56-87-69(82)47-32-21-15-18-24-37-50-78(51-38-25-19-16-22-33-48-70(83)88-57-42-28-13-10-7-2)54-59-85-61-62-86-60-55-79(52-39-26-20-17-23-34-49-71(84)89-58-43-29-14-11-8-3)53-40-30-31-46-68(81)77-74-72-73(80(64-75-72)63-65(4)5)66-44-35-36-45-67(66)76-74/h35-36,44-45,64-65H,6-34,37-43,46-63H2,1-5H3,(H,76,77,81).
What are the key properties of heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate?
heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate has a molecular weight of 1247.89 g/mol, XLogP of 18.11, 63 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 9-[(9-heptoxy-9-oxononyl)-[2-[2-[2-[(9-heptoxy-9-oxononyl)-[6-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]amino]ethoxy]ethoxy]ethyl]amino]nonanoate is sourced from PubChem (CID 168796266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).