tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate

C26H31N5O2 — CID 164926404

IUPACtert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31N5O2/c1-5-6-14-21-30-22-23(19-12-7-8-13-20(19)29-24(22)27)31(21)16-17-10-9-11-18(15-17)28-25(32)33-26(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3,(H2,27,29)(H,28,32)
InChIKeyGLGGPJIWXLFENQ-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate

tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate (PubChem CID 164926404) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate
PubChem CID164926404
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nametert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31N5O2/c1-5-6-14-21-30-22-23(19-12-7-8-13-20(19)29-24(22)27)31(21)16-17-10-9-11-18(15-17)28-25(32)33-26(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3,(H2,27,29)(H,28,32)
InChIKeyGLGGPJIWXLFENQ-UHFFFAOYSA-N
XLogP5.90
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate (CID 164926404) is tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate?
The InChIKey is GLGGPJIWXLFENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-5-6-14-21-30-22-23(19-12-7-8-13-20(19)29-24(22)27)31(21)16-17-10-9-11-18(15-17)28-25(32)33-26(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3,(H2,27,29)(H,28,32).
What are the key properties of tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate?
tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate has a molecular weight of 445.57 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 164926404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).