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

C39H44ClN5O8 — CID 160846388

IUPAC6-[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
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CN1CCC(Oc2ccc4c(c2)NC(=O)CO4)CC1)O3.Cl.O=C1COc2ccc(OC3CCNCC3)cc2N1
InChIInChI=1S/C26H27N3O5.C13H16N2O3.ClH/c1-16-2-4-20-21(27-16)5-7-24-26(20)34-19(14-31-24)13-29-10-8-17(9-11-29)33-18-3-6-23-22(12-18)28-25(30)15-32-23;16-13-8-17-12-2-1-10(7-11(12)15-13)18-9-3-5-14-6-4-9;/h2-7,12,17,19H,8-11,13-15H2,1H3,(H,28,30);1-2,7,9,14H,3-6,8H2,(H,15,16);1H/t19-;;/m0../s1
InChIKeyYDRJICNEHHOVKW-TXEPZDRESA-N
MW746.26 g/mol
LogP5.13
Rot. Bonds6

About 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

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 (PubChem CID 160846388) has the molecular formula C39H44ClN5O8 and a molecular weight of 746.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID160846388
Molecular FormulaC39H44ClN5O8
Molecular Weight746.26 g/mol
Exact Mass745.29
IUPAC Name6-[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
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CN1CCC(Oc2ccc4c(c2)NC(=O)CO4)CC1)O3.Cl.O=C1COc2ccc(OC3CCNCC3)cc2N1
InChIInChI=1S/C26H27N3O5.C13H16N2O3.ClH/c1-16-2-4-20-21(27-16)5-7-24-26(20)34-19(14-31-24)13-29-10-8-17(9-11-29)33-18-3-6-23-22(12-18)28-25(30)15-32-23;16-13-8-17-12-2-1-10(7-11(12)15-13)18-9-3-5-14-6-4-9;/h2-7,12,17,19H,8-11,13-15H2,1H3,(H,28,30);1-2,7,9,14H,3-6,8H2,(H,15,16);1H/t19-;;/m0../s1
InChIKeyYDRJICNEHHOVKW-TXEPZDRESA-N
XLogP5.13
TPSA141.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.26
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
CID 10274490
(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one
CID 91157574
6-[2-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperidin-4-yl]ethyl]-4H-1,4-benzoxazin-3-one;6-[[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperidin-3-yl]methyl]-4H-1,4-benzoxazin-3-one;7-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperidin-4-yl]oxy-3,4-dihydro-1H-quinolin-2-one;6-[(3R)-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]pyrrolidin-3-yl]oxy-4H-1,4-benzoxazin-3-one;4-methyl-6-[2-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperidin-4-yl]ethyl]-1,4-benzoxazin-3-one;4-methyl-6-[[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperidin-3-yl]methyl]-1,4-benzoxazin-3-one;4-methyl-6-[(3R)-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]pyrrolidin-3-yl]oxy-1,4-benzoxazin-3-one;4-methyl-6-[(3S)-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]pyrrolidin-3-yl]oxy-1,4-benzoxazin-3-one
CID 161179320
6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
CID 10184428
6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one
CID 161416972
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
2-methyl-6-piperidin-4-yloxyquinoline
CID 123255075
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
6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10225553
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
[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604
6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10159927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCC(Oc2ccc4c(c2)NC(=O)CO4)CC1)O3.Cl.O=C1COc2ccc(OC3CCNCC3)cc2N1.
What is the InChIKey of 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?
The InChIKey is YDRJICNEHHOVKW-TXEPZDRESA-N. The full InChI is InChI=1S/C26H27N3O5.C13H16N2O3.ClH/c1-16-2-4-20-21(27-16)5-7-24-26(20)34-19(14-31-24)13-29-10-8-17(9-11-29)33-18-3-6-23-22(12-18)28-25(30)15-32-23;16-13-8-17-12-2-1-10(7-11(12)15-13)18-9-3-5-14-6-4-9;/h2-7,12,17,19H,8-11,13-15H2,1H3,(H,28,30);1-2,7,9,14H,3-6,8H2,(H,15,16);1H/t19-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 746.26 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160846388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).