2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C30H37N3O4 — CID 4986802

IUPAC2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C1C(C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C30H37N3O4/c1-36-25-18-20-10-17-33-28(24(20)19-26(25)37-2)27(22-8-4-5-9-23(22)29(33)34)30(35)32-15-11-21(12-16-32)31-13-6-3-7-14-31/h4-5,8-9,18-19,21,27-28H,3,6-7,10-17H2,1-2H3
InChIKeyUTKMFDGAIVZFAA-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.02
Rot. Bonds4

About 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 4986802) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID4986802
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C1C(C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C30H37N3O4/c1-36-25-18-20-10-17-33-28(24(20)19-26(25)37-2)27(22-8-4-5-9-23(22)29(33)34)30(35)32-15-11-21(12-16-32)31-13-6-3-7-14-31/h4-5,8-9,18-19,21,27-28H,3,6-7,10-17H2,1-2H3
InChIKeyUTKMFDGAIVZFAA-UHFFFAOYSA-N
XLogP4.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92660710
2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15994237
(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
(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-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995777
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate
CID 92656400
ethyl 4-[(13R,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperazine-1-carboxylate
CID 92656371
N-(2,3-dimethylcyclohexyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621553
(13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 94850585
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 4986802) is 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)C1C(C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is UTKMFDGAIVZFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-36-25-18-20-10-17-33-28(24(20)19-26(25)37-2)27(22-8-4-5-9-23(22)29(33)34)30(35)32-15-11-21(12-16-32)31-13-6-3-7-14-31/h4-5,8-9,18-19,21,27-28H,3,6-7,10-17H2,1-2H3.
What are the key properties of 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 503.64 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 4986802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).