2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile

C28H27N5O2 — CID 10412185

IUPAC2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
SMILESCc1ccc2c3c(ccc2n1)OCC(CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1C)O3
InChIInChI=1S/C28H27N5O2/c1-18-3-6-23-25(30-18)8-9-26-28(23)35-22(17-34-26)16-32-11-12-33(15-19(32)2)27-10-5-21-13-20(14-29)4-7-24(21)31-27/h3-10,13,19,22H,11-12,15-17H2,1-2H3
InChIKeySCHNMRACMXDCIP-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.31
Rot. Bonds3

About 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile

2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile (PubChem CID 10412185) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
PubChem CID10412185
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
SMILESCc1ccc2c3c(ccc2n1)OCC(CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1C)O3
InChIInChI=1S/C28H27N5O2/c1-18-3-6-23-25(30-18)8-9-26-28(23)35-22(17-34-26)16-32-11-12-33(15-19(32)2)27-10-5-21-13-20(14-29)4-7-24(21)31-27/h3-10,13,19,22H,11-12,15-17H2,1-2H3
InChIKeySCHNMRACMXDCIP-UHFFFAOYSA-N
XLogP4.31
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile with MolForge

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Related Compounds

2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile
CID 10344427
2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile
CID 97094498
2-[(E)-2-[4-(6-methoxyquinolin-2-yl)piperazin-1-yl]ethenyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 142873910
2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 161214058
8-methyl-2-[(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 10156139
3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid
CID 69230187
(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
CID 11292954
(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride
CID 69235799
2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
CID 166196562
3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine
CID 69163346
6-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one;6-piperidin-4-yloxy-4H-1,4-benzoxazin-3-one;hydrochloride
CID 160846388
1-methyl-7-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,5-dihydropyrimido[2,1-c][1,4]benzoxazine
CID 143193417

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
The IUPAC name of 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile (CID 10412185) is 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile.
What is the SMILES notation for 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
The canonical SMILES for 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile is Cc1ccc2c3c(ccc2n1)OCC(CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1C)O3.
What is the InChIKey of 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
The InChIKey is SCHNMRACMXDCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-18-3-6-23-25(30-18)8-9-26-28(23)35-22(17-34-26)16-32-11-12-33(15-19(32)2)27-10-5-21-13-20(14-29)4-7-24(21)31-27/h3-10,13,19,22H,11-12,15-17H2,1-2H3.
What are the key properties of 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile is sourced from PubChem (CID 10412185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).