(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one

C20H22N2O4 — CID 7327784

IUPAC(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@]1(C)N(CC2)C(=O)O[C@@]1(C)c1cccnc1
InChIInChI=1S/C20H22N2O4/c1-19-15-11-17(25-4)16(24-3)10-13(15)7-9-22(19)18(23)26-20(19,2)14-6-5-8-21-12-14/h5-6,8,10-12H,7,9H2,1-4H3/t19-,20-/m0/s1
InChIKeyUYYZZMXVBHOEGO-PMACEKPBSA-N
MW354.41 g/mol
LogP3.24
Rot. Bonds3

About (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one

(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one (PubChem CID 7327784) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one.

Molecular Properties

Compound Name(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
PubChem CID7327784
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@]1(C)N(CC2)C(=O)O[C@@]1(C)c1cccnc1
InChIInChI=1S/C20H22N2O4/c1-19-15-11-17(25-4)16(24-3)10-13(15)7-9-22(19)18(23)26-20(19,2)14-6-5-8-21-12-14/h5-6,8,10-12H,7,9H2,1-4H3/t19-,20-/m0/s1
InChIKeyUYYZZMXVBHOEGO-PMACEKPBSA-N
XLogP3.24
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one with MolForge

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Related Compounds

8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
CID 102406939
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone
CID 124876643
(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile
CID 46915009
3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
CID 72777048
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
(3,4-dimethoxyphenyl)-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 16668120
(1R,10bR)-1-benzyl-1,10b-dimethyl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7344333
6,7-dimethoxy-1-(2-methoxyphenyl)-3,4-dihydroisochromen-1-ol
CID 86098098
6,7-dimethoxy-1'-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163308080

Frequently Asked Questions

What is the IUPAC name of (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The IUPAC name of (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one (CID 7327784) is (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one.
What is the SMILES notation for (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The canonical SMILES for (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one is COc1cc2c(cc1OC)[C@]1(C)N(CC2)C(=O)O[C@@]1(C)c1cccnc1.
What is the InChIKey of (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The InChIKey is UYYZZMXVBHOEGO-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-19-15-11-17(25-4)16(24-3)10-13(15)7-9-22(19)18(23)26-20(19,2)14-6-5-8-21-12-14/h5-6,8,10-12H,7,9H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one has a molecular weight of 354.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one is sourced from PubChem (CID 7327784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).