(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one

C18H23NO4 — CID 54672595

IUPAC(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@]1(CCC(C)=O)C(=O)CCN1CC2
InChIInChI=1S/C18H23NO4/c1-12(20)4-7-18-14-11-16(23-3)15(22-2)10-13(14)5-8-19(18)9-6-17(18)21/h10-11H,4-9H2,1-3H3/t18-/m1/s1
InChIKeyXYSVHFRDXIPGRV-GOSISDBHSA-N
MW317.39 g/mol
LogP2.10
Rot. Bonds5

About (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one

(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one (PubChem CID 54672595) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one.

Molecular Properties

Compound Name(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
PubChem CID54672595
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@]1(CCC(C)=O)C(=O)CCN1CC2
InChIInChI=1S/C18H23NO4/c1-12(20)4-7-18-14-11-16(23-3)15(22-2)10-13(14)5-8-19(18)9-6-17(18)21/h10-11H,4-9H2,1-3H3/t18-/m1/s1
InChIKeyXYSVHFRDXIPGRV-GOSISDBHSA-N
XLogP2.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
CID 87554690
3-ethyl-2-hydroxy-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 54705679
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
CID 86643172
4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
CID 154918512
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 135102642
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
CID 638514
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057

Frequently Asked Questions

What is the IUPAC name of (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one?
The IUPAC name of (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one (CID 54672595) is (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one.
What is the SMILES notation for (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one?
The canonical SMILES for (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one is COc1cc2c(cc1OC)[C@]1(CCC(C)=O)C(=O)CCN1CC2.
What is the InChIKey of (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one?
The InChIKey is XYSVHFRDXIPGRV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(20)4-7-18-14-11-16(23-3)15(22-2)10-13(14)5-8-19(18)9-6-17(18)21/h10-11H,4-9H2,1-3H3/t18-/m1/s1.
What are the key properties of (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one?
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one has a molecular weight of 317.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one is sourced from PubChem (CID 54672595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).