N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide

C25H32N6O3S — CID 145439399

IUPACN-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCN1C(=O)CC(S)C1=O
InChIInChI=1S/C25H32N6O3S/c1-2-3-10-19-29-22-23(16-8-4-5-9-17(16)28-24(22)26)30(19)13-7-6-12-27-20(32)11-14-31-21(33)15-18(35)25(31)34/h4-5,8-9,18,35H,2-3,6-7,10-15H2,1H3,(H2,26,28)(H,27,32)
InChIKeyKGXCUVWWIUEYAI-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.85
Rot. Bonds11

About N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide (PubChem CID 145439399) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide
PubChem CID145439399
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC NameN-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCN1C(=O)CC(S)C1=O
InChIInChI=1S/C25H32N6O3S/c1-2-3-10-19-29-22-23(16-8-4-5-9-17(16)28-24(22)26)30(19)13-7-6-12-27-20(32)11-14-31-21(33)15-18(35)25(31)34/h4-5,8-9,18,35H,2-3,6-7,10-15H2,1H3,(H2,26,28)(H,27,32)
InChIKeyKGXCUVWWIUEYAI-UHFFFAOYSA-N
XLogP2.85
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[2-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide
CID 167295895
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-tert-butylpyrrolidine-2,5-dione
CID 137414048
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 166571817
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[2-[[2-[[2-[(10-aminocyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide
CID 167295850
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide
CID 154972256
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide
CID 155223008
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-oxocyclohexane-1,4-dicarboxamide
CID 167295967
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[2-[2-[2-[2-[3-[[4-(methylamino)-5-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 166571814

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide?
The IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide (CID 145439399) is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCN1C(=O)CC(S)C1=O.
What is the InChIKey of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide?
The InChIKey is KGXCUVWWIUEYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-2-3-10-19-29-22-23(16-8-4-5-9-17(16)28-24(22)26)30(19)13-7-6-12-27-20(32)11-14-31-21(33)15-18(35)25(31)34/h4-5,8-9,18,35H,2-3,6-7,10-15H2,1H3,(H2,26,28)(H,27,32).
What are the key properties of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide?
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide has a molecular weight of 496.64 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide is sourced from PubChem (CID 145439399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).