2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C26H30N2O4 — CID 15994237

IUPAC2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C1C(C(=O)N3CCCCC3C)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C26H30N2O4/c1-16-8-6-7-12-27(16)26(30)23-18-9-4-5-10-19(18)25(29)28-13-11-17-14-21(31-2)22(32-3)15-20(17)24(23)28/h4-5,9-10,14-16,23-24H,6-8,11-13H2,1-3H3
InChIKeyQHKINWQTRZLFQX-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.94
Rot. Bonds3

About 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15994237) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID15994237
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C1C(C(=O)N3CCCCC3C)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C26H30N2O4/c1-16-8-6-7-12-27(16)26(30)23-18-9-4-5-10-19(18)25(29)28-13-11-17-14-21(31-2)22(32-3)15-20(17)24(23)28/h4-5,9-10,14-16,23-24H,6-8,11-13H2,1-3H3
InChIKeyQHKINWQTRZLFQX-UHFFFAOYSA-N
XLogP3.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 4986802
(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
N-(2,3-dimethylcyclohexyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621553
(13R,13aR)-13-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 42427767
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995777
N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15991730
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5322890
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92660710
6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 126460219

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15994237) is 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)C1C(C(=O)N3CCCCC3C)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is QHKINWQTRZLFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-16-8-6-7-12-27(16)26(30)23-18-9-4-5-10-19(18)25(29)28-13-11-17-14-21(31-2)22(32-3)15-20(17)24(23)28/h4-5,9-10,14-16,23-24H,6-8,11-13H2,1-3H3.
What are the key properties of 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 434.54 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 15994237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).