tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate

C28H31N5O3 — CID 22254528

IUPACtert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCN(C)c1ccc(C#CCOCCn2cnc3c(NC(=O)OC(C)(C)C)nc4ccccc4c32)cc1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)36-27(34)31-26-24-25(22-10-6-7-11-23(22)30-26)33(19-29-24)16-18-35-17-8-9-20-12-14-21(15-13-20)32(4)5/h6-7,10-15,19H,16-18H2,1-5H3,(H,30,31,34)
InChIKeyWKWLANFUFVNHIM-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate

tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 22254528) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate
PubChem CID22254528
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Nametert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCN(C)c1ccc(C#CCOCCn2cnc3c(NC(=O)OC(C)(C)C)nc4ccccc4c32)cc1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)36-27(34)31-26-24-25(22-10-6-7-11-23(22)30-26)33(19-29-24)16-18-35-17-8-9-20-12-14-21(15-13-20)32(4)5/h6-7,10-15,19H,16-18H2,1-5H3,(H,30,31,34)
InChIKeyWKWLANFUFVNHIM-UHFFFAOYSA-N
XLogP5.07
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate (CID 22254528) is tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate is CN(C)c1ccc(C#CCOCCn2cnc3c(NC(=O)OC(C)(C)C)nc4ccccc4c32)cc1.
What is the InChIKey of tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate?
The InChIKey is WKWLANFUFVNHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-28(2,3)36-27(34)31-26-24-25(22-10-6-7-11-23(22)30-26)33(19-29-24)16-18-35-17-8-9-20-12-14-21(15-13-20)32(4)5/h6-7,10-15,19H,16-18H2,1-5H3,(H,30,31,34).
What are the key properties of tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate?
tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 485.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 22254528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).