benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate

C23H20N4O3 — CID 22254451

IUPACbenzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCC#COCCn1cnc2c(NC(=O)OCc3ccccc3)nc3ccccc3c21
InChIInChI=1S/C23H20N4O3/c1-2-13-29-14-12-27-16-24-20-21(27)18-10-6-7-11-19(18)25-22(20)26-23(28)30-15-17-8-4-3-5-9-17/h3-11,16H,12,14-15H2,1H3,(H,25,26,28)
InChIKeyVFIKYAYXVVFGOL-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.33
Rot. Bonds6

About benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate

benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 22254451) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate
PubChem CID22254451
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Namebenzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCC#COCCn1cnc2c(NC(=O)OCc3ccccc3)nc3ccccc3c21
InChIInChI=1S/C23H20N4O3/c1-2-13-29-14-12-27-16-24-20-21(27)18-10-6-7-11-19(18)25-22(20)26-23(28)30-15-17-8-4-3-5-9-17/h3-11,16H,12,14-15H2,1H3,(H,25,26,28)
InChIKeyVFIKYAYXVVFGOL-UHFFFAOYSA-N
XLogP4.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[methoxymethyl-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]phosphoryl]amino]propanoate
CID 130324116
tert-butyl N-[1-[2-[3-[4-(dimethylamino)phenyl]prop-2-ynoxy]ethyl]imidazo[4,5-c]quinolin-4-yl]carbamate
CID 22254528
(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 122591349
N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylacetamide
CID 20608816
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
CID 163665582
[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]hydrazine
CID 11107934
benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate
CID 90307046
2,2-dimethyl-N-[2-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]propanamide
CID 162785225
N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]heptanamide
CID 162361130
1-butylimidazo[4,5-c]quinoline-4-carboxamide
CID 25006952
1-(2-hydroxyethyl)imidazo[4,5-c]quinoline-4-carboxamide;2-(methylamino)acetic acid;hydrochloride
CID 25004082
2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid
CID 58354116

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate (CID 22254451) is benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate is CC#COCCn1cnc2c(NC(=O)OCc3ccccc3)nc3ccccc3c21.
What is the InChIKey of benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The InChIKey is VFIKYAYXVVFGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-2-13-29-14-12-27-16-24-20-21(27)18-10-6-7-11-19(18)25-22(20)26-23(28)30-15-17-8-4-3-5-9-17/h3-11,16H,12,14-15H2,1H3,(H,25,26,28).
What are the key properties of benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 400.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 22254451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).