tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate

C28H34N6O3 — CID 164926462

IUPACtert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H34N6O3/c1-5-6-11-22-33-24-25(20-9-7-8-10-21(20)32-26(24)29)34(22)17-18-12-14-19(15-13-18)31-23(35)16-30-27(36)37-28(2,3)4/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H2,29,32)(H,30,36)(H,31,35)
InChIKeyGGIHUSMNEYUBII-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 164926462) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate
PubChem CID164926462
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Nametert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H34N6O3/c1-5-6-11-22-33-24-25(20-9-7-8-10-21(20)32-26(24)29)34(22)17-18-12-14-19(15-13-18)31-23(35)16-30-27(36)37-28(2,3)4/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H2,29,32)(H,30,36)(H,31,35)
InChIKeyGGIHUSMNEYUBII-UHFFFAOYSA-N
XLogP5.02
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate (CID 164926462) is tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is GGIHUSMNEYUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-5-6-11-22-33-24-25(20-9-7-8-10-21(20)32-26(24)29)34(22)17-18-12-14-19(15-13-18)31-23(35)16-30-27(36)37-28(2,3)4/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H2,29,32)(H,30,36)(H,31,35).
What are the key properties of tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 164926462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).