nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C55H101N5O4 — CID 155275754

IUPACnonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESC=C1NC(N)=C(CC)Cc2c1ncn2CCCN(CCCCCCCC(=O)OCCCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C55H101N5O4/c1-6-10-13-16-19-28-35-45-63-52(61)39-31-24-20-26-33-41-59(43-36-44-60-47-57-54-48(5)58-55(56)49(9-4)46-51(54)60)42-34-27-21-25-32-40-53(62)64-50(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h47,50,58H,5-46,56H2,1-4H3
InChIKeyXXIYRHFBACPDAJ-UHFFFAOYSA-N
MW896.44 g/mol
LogP14.66
Rot. Bonds44

About nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 155275754) has the molecular formula C55H101N5O4 and a molecular weight of 896.44 g/mol. Its IUPAC name is nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID155275754
Molecular FormulaC55H101N5O4
Molecular Weight896.44 g/mol
Exact Mass895.79
IUPAC Namenonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESC=C1NC(N)=C(CC)Cc2c1ncn2CCCN(CCCCCCCC(=O)OCCCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C55H101N5O4/c1-6-10-13-16-19-28-35-45-63-52(61)39-31-24-20-26-33-41-59(43-36-44-60-47-57-54-48(5)58-55(56)49(9-4)46-51(54)60)42-34-27-21-25-32-40-53(62)64-50(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h47,50,58H,5-46,56H2,1-4H3
InChIKeyXXIYRHFBACPDAJ-UHFFFAOYSA-N
XLogP14.66
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.44
LogP ≤ 514.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate 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

octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146563973
octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate
CID 142431592
octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate
CID 170368569
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 155275754) is nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is C=C1NC(N)=C(CC)Cc2c1ncn2CCCN(CCCCCCCC(=O)OCCCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is XXIYRHFBACPDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H101N5O4/c1-6-10-13-16-19-28-35-45-63-52(61)39-31-24-20-26-33-41-59(43-36-44-60-47-57-54-48(5)58-55(56)49(9-4)46-51(54)60)42-34-27-21-25-32-40-53(62)64-50(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h47,50,58H,5-46,56H2,1-4H3.
What are the key properties of nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 896.44 g/mol, XLogP of 14.66, 44 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 155275754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).