3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one

C27H31N5O3 — CID 118498599

IUPAC3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)[nH]c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3nc(C3COC3)c21
InChIInChI=1S/C27H31N5O3/c1-31-26-24(20-16-34-17-20)29-22-8-6-18(14-21(22)25(26)30-27(31)33)19-7-9-23(28-15-19)35-13-5-12-32-10-3-2-4-11-32/h6-9,14-15,20H,2-5,10-13,16-17H2,1H3,(H,30,33)
InChIKeyZHCMYKUIQKKKQY-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.85
Rot. Bonds7

About 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one

3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one (PubChem CID 118498599) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
PubChem CID118498599
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)[nH]c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3nc(C3COC3)c21
InChIInChI=1S/C27H31N5O3/c1-31-26-24(20-16-34-17-20)29-22-8-6-18(14-21(22)25(26)30-27(31)33)19-7-9-23(28-15-19)35-13-5-12-32-10-3-2-4-11-32/h6-9,14-15,20H,2-5,10-13,16-17H2,1H3,(H,30,33)
InChIKeyZHCMYKUIQKKKQY-UHFFFAOYSA-N
XLogP3.85
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
CID 118498749
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-4-(4-methyloxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one
CID 118498614
1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
CID 118523405
8-[6-(dimethylamino)-3-pyridinyl]-4-(6-ethoxy-3-pyridinyl)-3-methyl-1H-imidazo[4,5-c]quinolin-2-one
CID 123652703
8-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methyl-1H-imidazo[4,5-c]quinolin-2-one
CID 141319169
8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-[(1S,3S)-3-methoxycyclopentyl]-3-methyl-1H-imidazo[4,5-c]quinolin-2-one
CID 129104378
3-cyclopropyl-7-fluoro-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
CID 166645391
1-ethyl-3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146482034
8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-3-ethenyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 163579124
8-[4-[3-(dimethylamino)propoxy]phenyl]-7-fluoro-3-methyl-4-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-2-one
CID 129104274
5-phenyl-2-(2-piperidin-1-ylethoxy)pyridine
CID 126471382
10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 163217838

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one (CID 118498599) is 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one is Cn1c(=O)[nH]c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3nc(C3COC3)c21.
What is the InChIKey of 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is ZHCMYKUIQKKKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-31-26-24(20-16-34-17-20)29-22-8-6-18(14-21(22)25(26)30-27(31)33)19-7-9-23(28-15-19)35-13-5-12-32-10-3-2-4-11-32/h6-9,14-15,20H,2-5,10-13,16-17H2,1H3,(H,30,33).
What are the key properties of 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 473.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxetan-3-yl)-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118498599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).