1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one

C27H40N6O5S — CID 68968933

IUPAC1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one
SMILESCCOCc1nc2c(N)nc3cc(OCCCN4CCCC4=O)ccc3c2n1CCCCN1CCCS1(O)O
InChIInChI=1S/C27H40N6O5S/c1-2-37-19-23-30-25-26(33(23)15-4-3-13-32-14-7-17-39(32,35)36)21-10-9-20(18-22(21)29-27(25)28)38-16-6-12-31-11-5-8-24(31)34/h9-10,18,35-36H,2-8,11-17,19H2,1H3,(H2,28,29)
InChIKeyJOMZYFJLHYBYEJ-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.25
Rot. Bonds13

About 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one

1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one (PubChem CID 68968933) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one
PubChem CID68968933
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC Name1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one
SMILESCCOCc1nc2c(N)nc3cc(OCCCN4CCCC4=O)ccc3c2n1CCCCN1CCCS1(O)O
InChIInChI=1S/C27H40N6O5S/c1-2-37-19-23-30-25-26(33(23)15-4-3-13-32-14-7-17-39(32,35)36)21-10-9-20(18-22(21)29-27(25)28)38-16-6-12-31-11-5-8-24(31)34/h9-10,18,35-36H,2-8,11-17,19H2,1H3,(H2,28,29)
InChIKeyJOMZYFJLHYBYEJ-UHFFFAOYSA-N
XLogP4.25
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one 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 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one (CID 68968933) is 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one is CCOCc1nc2c(N)nc3cc(OCCCN4CCCC4=O)ccc3c2n1CCCCN1CCCS1(O)O.
What is the InChIKey of 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one?
The InChIKey is JOMZYFJLHYBYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-2-37-19-23-30-25-26(33(23)15-4-3-13-32-14-7-17-39(32,35)36)21-10-9-20(18-22(21)29-27(25)28)38-16-6-12-31-11-5-8-24(31)34/h9-10,18,35-36H,2-8,11-17,19H2,1H3,(H2,28,29).
What are the key properties of 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one?
1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one has a molecular weight of 560.72 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 68968933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).