tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate

C32H42N6O3 — CID 164926449

IUPACtert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H42N6O3/c1-5-6-14-26-37-28-29(24-12-9-10-13-25(24)36-30(28)33)38(26)21-22-16-18-23(19-17-22)35-27(39)15-8-7-11-20-34-31(40)41-32(2,3)4/h9-10,12-13,16-19H,5-8,11,14-15,20-21H2,1-4H3,(H2,33,36)(H,34,40)(H,35,39)
InChIKeyFQEMAEUGQCAUOK-UHFFFAOYSA-N
MW558.73 g/mol
LogP6.58
Rot. Bonds12

About tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate

tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate (PubChem CID 164926449) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate
PubChem CID164926449
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Nametert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H42N6O3/c1-5-6-14-26-37-28-29(24-12-9-10-13-25(24)36-30(28)33)38(26)21-22-16-18-23(19-17-22)35-27(39)15-8-7-11-20-34-31(40)41-32(2,3)4/h9-10,12-13,16-19H,5-8,11,14-15,20-21H2,1-4H3,(H2,33,36)(H,34,40)(H,35,39)
InChIKeyFQEMAEUGQCAUOK-UHFFFAOYSA-N
XLogP6.58
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate (CID 164926449) is tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate?
The InChIKey is FQEMAEUGQCAUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-5-6-14-26-37-28-29(24-12-9-10-13-25(24)36-30(28)33)38(26)21-22-16-18-23(19-17-22)35-27(39)15-8-7-11-20-34-31(40)41-32(2,3)4/h9-10,12-13,16-19H,5-8,11,14-15,20-21H2,1-4H3,(H2,33,36)(H,34,40)(H,35,39).
What are the key properties of tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate has a molecular weight of 558.73 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 164926449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).