6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane

C55H68N4O6 — CID 158616241

IUPAC6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane
SMILESC.CCc1cc2cc([C@@H](CCN3CCCCC3)c3ccc4c(c3)OCCO4)ccc2[nH]c1=O.CCc1cc2cc([C@H](CCN3CCCCC3)c3ccc4c(c3)OCCO4)ccc2[nH]c1=O
InChIInChI=1S/2C27H32N2O3.CH4/c2*1-2-19-16-22-17-20(6-8-24(22)28-27(19)30)23(10-13-29-11-4-3-5-12-29)21-7-9-25-26(18-21)32-15-14-31-25;/h2*6-9,16-18,23H,2-5,10-15H2,1H3,(H,28,30);1H4/t2*23-;/m10./s1
InChIKeyHXKQSYITHNBGCO-MIKFXDAHSA-N
MW881.17 g/mol
LogP10.38
Rot. Bonds12

About 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane

6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane (PubChem CID 158616241) has the molecular formula C55H68N4O6 and a molecular weight of 881.17 g/mol. Its IUPAC name is 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane.

Molecular Properties

Compound Name6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane
PubChem CID158616241
Molecular FormulaC55H68N4O6
Molecular Weight881.17 g/mol
Exact Mass880.51
IUPAC Name6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane
SMILESC.CCc1cc2cc([C@@H](CCN3CCCCC3)c3ccc4c(c3)OCCO4)ccc2[nH]c1=O.CCc1cc2cc([C@H](CCN3CCCCC3)c3ccc4c(c3)OCCO4)ccc2[nH]c1=O
InChIInChI=1S/2C27H32N2O3.CH4/c2*1-2-19-16-22-17-20(6-8-24(22)28-27(19)30)23(10-13-29-11-4-3-5-12-29)21-7-9-25-26(18-21)32-15-14-31-25;/h2*6-9,16-18,23H,2-5,10-15H2,1H3,(H,28,30);1H4/t2*23-;/m10./s1
InChIKeyHXKQSYITHNBGCO-MIKFXDAHSA-N
XLogP10.38
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.17
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane with MolForge

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Related Compounds

6-[[4-[2-(azepan-1-yl)ethyl]piperazin-1-yl]-(3,4-dihydro-2H-chromen-7-yl)methyl]-3-ethyl-1H-quinolin-2-one
CID 58836855
6-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylprop-1-enyl]-3-ethyl-1H-quinolin-2-one
CID 59596049
6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one
CID 59596051
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-5-pyrrolidin-1-ylpentan-3-yl]octanamide
CID 142458543
6-[(4-benzylpiperazin-1-yl)methyl]-3-ethyl-1H-quinolin-2-one;6-[cycloheptyl-(4-oxopiperidin-1-yl)methyl]-3-ethyl-1H-quinolin-2-one;6-[cyclohexyl-(4-hydroxypiperidin-1-yl)methyl]-3-ethyl-1H-quinolin-2-one;3-ethyl-6-(1-hydroxy-2-piperidin-1-ylethyl)-1H-quinolin-2-one
CID 158002657
3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 1442216
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856569
6-amino-3-ethyl-1H-quinolin-2-one
CID 172552849
8-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 23857776
3-(6-methyl-2-oxo-1H-quinolin-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 53174716

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane?
The IUPAC name of 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane (CID 158616241) is 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane.
What is the SMILES notation for 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane?
The canonical SMILES for 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane is C.CCc1cc2cc([C@@H](CCN3CCCCC3)c3ccc4c(c3)OCCO4)ccc2[nH]c1=O.CCc1cc2cc([C@H](CCN3CCCCC3)c3ccc4c(c3)OCCO4)ccc2[nH]c1=O.
What is the InChIKey of 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane?
The InChIKey is HXKQSYITHNBGCO-MIKFXDAHSA-N. The full InChI is InChI=1S/2C27H32N2O3.CH4/c2*1-2-19-16-22-17-20(6-8-24(22)28-27(19)30)23(10-13-29-11-4-3-5-12-29)21-7-9-25-26(18-21)32-15-14-31-25;/h2*6-9,16-18,23H,2-5,10-15H2,1H3,(H,28,30);1H4/t2*23-;/m10./s1.
What are the key properties of 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane?
6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane has a molecular weight of 881.17 g/mol, XLogP of 10.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;6-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidin-1-ylpropyl]-3-ethyl-1H-quinolin-2-one;methane is sourced from PubChem (CID 158616241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).