2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C22H27N7O2S — CID 87587558

IUPAC2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESNC(=O)C(CCCC1SCC2NC(=O)NC21)CCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H27N7O2S/c23-20-18-19(13-5-1-2-6-14(13)26-20)29(11-25-18)9-8-12(21(24)30)4-3-7-16-17-15(10-32-16)27-22(31)28-17/h1-2,5-6,11-12,15-17H,3-4,7-10H2,(H2,23,26)(H2,24,30)(H2,27,28,31)
InChIKeyJZAJXLYFPWXLHA-UHFFFAOYSA-N
MW453.57 g/mol
LogP1.99
Rot. Bonds8

About 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 87587558) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound Name2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID87587558
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESNC(=O)C(CCCC1SCC2NC(=O)NC21)CCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H27N7O2S/c23-20-18-19(13-5-1-2-6-14(13)26-20)29(11-25-18)9-8-12(21(24)30)4-3-7-16-17-15(10-32-16)27-22(31)28-17/h1-2,5-6,11-12,15-17H,3-4,7-10H2,(H2,23,26)(H2,24,30)(H2,27,28,31)
InChIKeyJZAJXLYFPWXLHA-UHFFFAOYSA-N
XLogP1.99
TPSA140.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 87587558) is 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is NC(=O)C(CCCC1SCC2NC(=O)NC21)CCn1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is JZAJXLYFPWXLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c23-20-18-19(13-5-1-2-6-14(13)26-20)29(11-25-18)9-8-12(21(24)30)4-3-7-16-17-15(10-32-16)27-22(31)28-17/h1-2,5-6,11-12,15-17H,3-4,7-10H2,(H2,23,26)(H2,24,30)(H2,27,28,31).
What are the key properties of 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 453.57 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 87587558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).