(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one

C55H62N6O8 — CID 157230028

IUPAC(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one
SMILESCC[C@H]1COc2ccc3nc(C)ccc3c2O1.Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCC(Oc2ccc4c(c2)NC(=O)CC4)CC1)O3.O=C1CCc2ccc(OC3CCNCC3)cc2N1
InChIInChI=1S/C27H29N3O4.C14H18N2O2.C14H15NO2/c1-17-2-6-22-23(28-17)7-8-25-27(22)34-21(16-32-25)15-30-12-10-19(11-13-30)33-20-5-3-18-4-9-26(31)29-24(18)14-20;17-14-4-2-10-1-3-12(9-13(10)16-14)18-11-5-7-15-8-6-11;1-3-10-8-16-13-7-6-12-11(14(13)17-10)5-4-9(2)15-12/h2-3,5-8,14,19,21H,4,9-13,15-16H2,1H3,(H,29,31);1,3,9,11,15H,2,4-8H2,(H,16,17);4-7,10H,3,8H2,1-2H3/t21-;;10-/m0.0/s1
InChIKeyATZNMFKZYUBWOB-XIMREEOVSA-N
MW935.13 g/mol
LogP8.91
Rot. Bonds7

About (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one

(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 157230028) has the molecular formula C55H62N6O8 and a molecular weight of 935.13 g/mol. Its IUPAC name is (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID157230028
Molecular FormulaC55H62N6O8
Molecular Weight935.13 g/mol
Exact Mass934.46
IUPAC Name(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one
SMILESCC[C@H]1COc2ccc3nc(C)ccc3c2O1.Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCC(Oc2ccc4c(c2)NC(=O)CC4)CC1)O3.O=C1CCc2ccc(OC3CCNCC3)cc2N1
InChIInChI=1S/C27H29N3O4.C14H18N2O2.C14H15NO2/c1-17-2-6-22-23(28-17)7-8-25-27(22)34-21(16-32-25)15-30-12-10-19(11-13-30)33-20-5-3-18-4-9-26(31)29-24(18)14-20;17-14-4-2-10-1-3-12(9-13(10)16-14)18-11-5-7-15-8-6-11;1-3-10-8-16-13-7-6-12-11(14(13)17-10)5-4-9(2)15-12/h2-3,5-8,14,19,21H,4,9-13,15-16H2,1H3,(H,29,31);1,3,9,11,15H,2,4-8H2,(H,16,17);4-7,10H,3,8H2,1-2H3/t21-;;10-/m0.0/s1
InChIKeyATZNMFKZYUBWOB-XIMREEOVSA-N
XLogP8.91
TPSA154.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.13
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one (CID 157230028) is (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one is CC[C@H]1COc2ccc3nc(C)ccc3c2O1.Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCC(Oc2ccc4c(c2)NC(=O)CC4)CC1)O3.O=C1CCc2ccc(OC3CCNCC3)cc2N1.
What is the InChIKey of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ATZNMFKZYUBWOB-XIMREEOVSA-N. The full InChI is InChI=1S/C27H29N3O4.C14H18N2O2.C14H15NO2/c1-17-2-6-22-23(28-17)7-8-25-27(22)34-21(16-32-25)15-30-12-10-19(11-13-30)33-20-5-3-18-4-9-26(31)29-24(18)14-20;17-14-4-2-10-1-3-12(9-13(10)16-14)18-11-5-7-15-8-6-11;1-3-10-8-16-13-7-6-12-11(14(13)17-10)5-4-9(2)15-12/h2-3,5-8,14,19,21H,4,9-13,15-16H2,1H3,(H,29,31);1,3,9,11,15H,2,4-8H2,(H,16,17);4-7,10H,3,8H2,1-2H3/t21-;;10-/m0.0/s1.
What are the key properties of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one?
(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 935.13 g/mol, XLogP of 8.91, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;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;7-piperidin-4-yloxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 157230028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).