N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C25H30N2O4 — CID 20853131

IUPACN-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCCCN(C)C(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C25H30N2O4/c1-5-6-12-26(2)25(29)22-18-14-20(30-3)21(31-4)15-19(18)24(28)27-13-11-16-9-7-8-10-17(16)23(22)27/h7-10,14-15,22-23H,5-6,11-13H2,1-4H3
InChIKeyIITYYCJLORYTMN-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.80
Rot. Bonds6

About N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 20853131) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID20853131
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCCCN(C)C(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C25H30N2O4/c1-5-6-12-26(2)25(29)22-18-14-20(30-3)21(31-4)15-19(18)24(28)27-13-11-16-9-7-8-10-17(16)23(22)27/h7-10,14-15,22-23H,5-6,11-13H2,1-4H3
InChIKeyIITYYCJLORYTMN-UHFFFAOYSA-N
XLogP3.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide with MolForge

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Related Compounds

N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22334484
(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656391
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22334509
(13S,13aS)-N-[(2-ethoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92653187
13-(4-benzylpiperidine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 20853122
(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92660710
(13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92853964
N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15992371
(13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92660653
(13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92906635
(13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 98462633

Frequently Asked Questions

What is the IUPAC name of N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 20853131) is N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCCCN(C)C(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12.
What is the InChIKey of N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is IITYYCJLORYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-6-12-26(2)25(29)22-18-14-20(30-3)21(31-4)15-19(18)24(28)27-13-11-16-9-7-8-10-17(16)23(22)27/h7-10,14-15,22-23H,5-6,11-13H2,1-4H3.
What are the key properties of N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 20853131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).