tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

C22H30BrN5O2 — CID 86593759

IUPACtert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
SMILESCCCc1nc2c(N)nc3cc(Br)ccc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H30BrN5O2/c1-5-8-17-27-18-19(15-10-9-14(23)13-16(15)26-20(18)24)28(17)12-7-6-11-25-21(29)30-22(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3,(H2,24,26)(H,25,29)
InChIKeyCKIHBZXJOPUJFH-UHFFFAOYSA-N
MW476.42 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (PubChem CID 86593759) has the molecular formula C22H30BrN5O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
PubChem CID86593759
Molecular FormulaC22H30BrN5O2
Molecular Weight476.42 g/mol
Exact Mass475.16
IUPAC Nametert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
SMILESCCCc1nc2c(N)nc3cc(Br)ccc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H30BrN5O2/c1-5-8-17-27-18-19(15-10-9-14(23)13-16(15)26-20(18)24)28(17)12-7-6-11-25-21(29)30-22(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3,(H2,24,26)(H,25,29)
InChIKeyCKIHBZXJOPUJFH-UHFFFAOYSA-N
XLogP5.19
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate with MolForge

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Related Compounds

4-Amino-2-((ethylamino)methyl)-alpha,alpha-dimethyl-1H-imidazo(4,5-c)quinoline-1-ethanol
CID 44592366
N-(3-bromophenyl)-5-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 5328386
1-[3-(4-Bromo-benzyl)-2,5-dimethyl-3H-imidazo[4,5-b]pyridin-6-yl]-3-ethyl-urea
CID 645806
N-[1-(4-Bromo-benzyl)-2,5-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl]-acetamide
CID 646795
3-(4-Bromo-benzyl)-2-butyl-5-methyl-3H-imidazo[4,5-b]pyridin-6-ylamine
CID 3197688
tert-butyl N-[2-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate
CID 137639657
1-[2-(2-Aminoethoxy)-2-methylpropyl]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 118451555
N-(2-(1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yloxy)ethyl)acetamide
CID 118451568
1-[2-(2-Aminoethoxy)-2-methylpropyl]-2-pentylimidazo[4,5-c]quinolin-4-amine
CID 118451580
1-(2-(2-Aminoethoxy)-2-methylpropyl)-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine
CID 118451585
1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl 2-aminoacetate
CID 118451591
tert-Butyl 6-(2-(1-(4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yloxy)ethylamino)-6-oxohexylcarbamate
CID 118451670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (CID 86593759) is tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is CCCc1nc2c(N)nc3cc(Br)ccc3c2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The InChIKey is CKIHBZXJOPUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5O2/c1-5-8-17-27-18-19(15-10-9-14(23)13-16(15)26-20(18)24)28(17)12-7-6-11-25-21(29)30-22(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3,(H2,24,26)(H,25,29).
What are the key properties of tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate has a molecular weight of 476.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is sourced from PubChem (CID 86593759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).