ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate

C28H33N3O6 — CID 46247910

IUPACethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4C23)CC1
InChIInChI=1S/C28H33N3O6/c1-4-37-28(34)30-12-10-18(11-13-30)29-26(32)24-19-7-5-6-8-20(19)27(33)31-14-9-17-15-22(35-2)23(36-3)16-21(17)25(24)31/h5-8,15-16,18,24-25H,4,9-14H2,1-3H3,(H,29,32)
InChIKeyUXHOAFPXLAXDSB-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.28
Rot. Bonds5

About ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 46247910) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
PubChem CID46247910
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Nameethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4C23)CC1
InChIInChI=1S/C28H33N3O6/c1-4-37-28(34)30-12-10-18(11-13-30)29-26(32)24-19-7-5-6-8-20(19)27(33)31-14-9-17-15-22(35-2)23(36-3)16-21(17)25(24)31/h5-8,15-16,18,24-25H,4,9-14H2,1-3H3,(H,29,32)
InChIKeyUXHOAFPXLAXDSB-UHFFFAOYSA-N
XLogP3.28
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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
2,3-dimethoxy-N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15998768
N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15991730
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656464
(13R,13aS)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 129419686
(13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92906252
2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 4986802
(13S,13aR)-N-[3-(N-ethylanilino)propyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 99754862
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
(13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92853989
(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate (CID 46247910) is ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4C23)CC1.
What is the InChIKey of ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is UXHOAFPXLAXDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-4-37-28(34)30-12-10-18(11-13-30)29-26(32)24-19-7-5-6-8-20(19)27(33)31-14-9-17-15-22(35-2)23(36-3)16-21(17)25(24)31/h5-8,15-16,18,24-25H,4,9-14H2,1-3H3,(H,29,32).
What are the key properties of ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 46247910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).