N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C28H28N2O6 — CID 15991730

IUPACN-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4C23)c(OC)c1
InChIInChI=1S/C28H28N2O6/c1-33-17-9-10-21(22(14-17)34-2)29-27(31)25-18-7-5-6-8-19(18)28(32)30-12-11-16-13-23(35-3)24(36-4)15-20(16)26(25)30/h5-10,13-15,25-26H,11-12H2,1-4H3,(H,29,31)
InChIKeyRMAXBBGTHCVCOM-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.20
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 15991730) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID15991730
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC NameN-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4C23)c(OC)c1
InChIInChI=1S/C28H28N2O6/c1-33-17-9-10-21(22(14-17)34-2)29-27(31)25-18-7-5-6-8-19(18)28(32)30-12-11-16-13-23(35-3)24(36-4)15-20(16)26(25)30/h5-10,13-15,25-26H,11-12H2,1-4H3,(H,29,31)
InChIKeyRMAXBBGTHCVCOM-UHFFFAOYSA-N
XLogP4.20
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15993890
N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621354
(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
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5322890
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-(2,3-dimethylcyclohexyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621553
2,3-dimethoxy-N-[2-(3-methylphenyl)ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430186
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 122174788
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
(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
2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15994237

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 15991730) is N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1ccc(NC(=O)C2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4C23)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is RMAXBBGTHCVCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-33-17-9-10-21(22(14-17)34-2)29-27(31)25-18-7-5-6-8-19(18)28(32)30-12-11-16-13-23(35-3)24(36-4)15-20(16)26(25)30/h5-10,13-15,25-26H,11-12H2,1-4H3,(H,29,31).
What are the key properties of N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 15991730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).