cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone

C21H24N2O4 — CID 51496831

IUPACcyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone
SMILESCc1cc([C@@H]2c3cc4c(cc3CCN2C(=O)C2CCCCC2)OCO4)on1
InChIInChI=1S/C21H24N2O4/c1-13-9-19(27-22-13)20-16-11-18-17(25-12-26-18)10-15(16)7-8-23(20)21(24)14-5-3-2-4-6-14/h9-11,14,20H,2-8,12H2,1H3/t20-/m0/s1
InChIKeyMDQVQHZSBNZJKV-FQEVSTJZSA-N
MW368.43 g/mol
LogP3.77
Rot. Bonds2

About cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone

cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone (PubChem CID 51496831) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone
PubChem CID51496831
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namecyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone
SMILESCc1cc([C@@H]2c3cc4c(cc3CCN2C(=O)C2CCCCC2)OCO4)on1
InChIInChI=1S/C21H24N2O4/c1-13-9-19(27-22-13)20-16-11-18-17(25-12-26-18)10-15(16)7-8-23(20)21(24)14-5-3-2-4-6-14/h9-11,14,20H,2-8,12H2,1H3/t20-/m0/s1
InChIKeyMDQVQHZSBNZJKV-FQEVSTJZSA-N
XLogP3.77
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone with MolForge

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Related Compounds

cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 56920108
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53017114
(5R)-5-(3-methyl-1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 95857718
cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727575
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
N-(1,3-benzodioxol-5-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 50947725
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 103775189
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95803383
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106739463
[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-pyridin-4-ylmethanone
CID 110225793
cyclohexyl-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002505

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone?
The IUPAC name of cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone (CID 51496831) is cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone.
What is the SMILES notation for cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone?
The canonical SMILES for cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone is Cc1cc([C@@H]2c3cc4c(cc3CCN2C(=O)C2CCCCC2)OCO4)on1.
What is the InChIKey of cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone?
The InChIKey is MDQVQHZSBNZJKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-9-19(27-22-13)20-16-11-18-17(25-12-26-18)10-15(16)7-8-23(20)21(24)14-5-3-2-4-6-14/h9-11,14,20H,2-8,12H2,1H3/t20-/m0/s1.
What are the key properties of cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone?
cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone has a molecular weight of 368.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(5S)-5-(3-methyl-1,2-oxazol-5-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methanone is sourced from PubChem (CID 51496831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).