2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile

C21H21N5O2 — CID 145275567

IUPAC2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCC1CCCCO1.N#Cc1ccc2ncc3[nH]c(Cc4ccon4)nc3c2c1
InChIInChI=1S/C15H9N5O.C6H12O/c16-7-9-1-2-12-11(5-9)15-13(8-17-12)18-14(19-15)6-10-3-4-21-20-10;1-6-4-2-3-5-7-6/h1-5,8H,6H2,(H,18,19);6H,2-5H2,1H3
InChIKeyYMRILKCKFBPXIP-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.14
Rot. Bonds2

About 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile

2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 145275567) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID145275567
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCC1CCCCO1.N#Cc1ccc2ncc3[nH]c(Cc4ccon4)nc3c2c1
InChIInChI=1S/C15H9N5O.C6H12O/c16-7-9-1-2-12-11(5-9)15-13(8-17-12)18-14(19-15)6-10-3-4-21-20-10;1-6-4-2-3-5-7-6/h1-5,8H,6H2,(H,18,19);6H,2-5H2,1H3
InChIKeyYMRILKCKFBPXIP-UHFFFAOYSA-N
XLogP4.14
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 126666679
2-[1-(cyclopropylmethyl)-6-oxopiperidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile;(2R)-2-methyloxane
CID 170583019
2-(8-cyano-3H-imidazo[4,5-c]quinolin-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 176873132
2-[[5-[(3R)-3-hydroxypyrrolidin-1-yl]-1,2,4-oxadiazol-3-yl]methyl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 176652188
2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 170582675
1-(8-cyano-3H-imidazo[4,5-c]quinolin-2-yl)-N-(cyclopropylmethyl)methanesulfonamide
CID 176873172
3-[(8-fluoro-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
CID 126712345
2-(8-cyano-3H-imidazo[4,5-c]quinolin-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 176873283
2-[(5S)-3-(cyclopropylmethyl)-2-oxo-1,3-oxazolidin-5-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 176873075
oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 170582733
8-chloro-2-[(1-methylpyrazol-3-yl)methyl]-3H-imidazo[4,5-c]quinoline
CID 126712421
2-(8-cyano-3H-imidazo[4,5-c]quinolin-2-yl)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 176873022

Frequently Asked Questions

What is the IUPAC name of 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile (CID 145275567) is 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile is CC1CCCCO1.N#Cc1ccc2ncc3[nH]c(Cc4ccon4)nc3c2c1.
What is the InChIKey of 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is YMRILKCKFBPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O.C6H12O/c16-7-9-1-2-12-11(5-9)15-13(8-17-12)18-14(19-15)6-10-3-4-21-20-10;1-6-4-2-3-5-7-6/h1-5,8H,6H2,(H,18,19);6H,2-5H2,1H3.
What are the key properties of 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 145275567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).