(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C20H21N3O4 — CID 95802899

IUPAC(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)[C@H]1CN(C(=O)c3ccncc3)CC(=O)N1CC2
InChIInChI=1S/C20H21N3O4/c1-26-17-9-14-5-8-23-16(15(14)10-18(17)27-2)11-22(12-19(23)24)20(25)13-3-6-21-7-4-13/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyZQLRVDAKCITBSH-MRXNPFEDSA-N
MW367.41 g/mol
LogP1.68
Rot. Bonds3

About (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 95802899) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID95802899
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)[C@H]1CN(C(=O)c3ccncc3)CC(=O)N1CC2
InChIInChI=1S/C20H21N3O4/c1-26-17-9-14-5-8-23-16(15(14)10-18(17)27-2)11-22(12-19(23)24)20(25)13-3-6-21-7-4-13/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyZQLRVDAKCITBSH-MRXNPFEDSA-N
XLogP1.68
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
2-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46083904
10-chloro-2-(3-methoxybenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110294818
2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 134419783
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464
[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 110357541
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46103758
7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110603987
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402

Frequently Asked Questions

What is the IUPAC name of (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 95802899) is (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)[C@H]1CN(C(=O)c3ccncc3)CC(=O)N1CC2.
What is the InChIKey of (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is ZQLRVDAKCITBSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-17-9-14-5-8-23-16(15(14)10-18(17)27-2)11-22(12-19(23)24)20(25)13-3-6-21-7-4-13/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 367.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 95802899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).