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

C27H35N3O4 — CID 22334484

IUPACN-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCCCN(C)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C27H35N3O4/c1-5-6-13-29(2)15-12-28-26(31)24-20-16-22(33-3)23(34-4)17-21(20)27(32)30-14-11-18-9-7-8-10-19(18)25(24)30/h7-10,16-17,24-25H,5-6,11-15H2,1-4H3,(H,28,31)
InChIKeyFNFZTPMXWUYCTA-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.39
Rot. Bonds9

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

N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 22334484) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID22334484
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC NameN-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCCCN(C)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C27H35N3O4/c1-5-6-13-29(2)15-12-28-26(31)24-20-16-22(33-3)23(34-4)17-21(20)27(32)30-14-11-18-9-7-8-10-19(18)25(24)30/h7-10,16-17,24-25H,5-6,11-15H2,1-4H3,(H,28,31)
InChIKeyFNFZTPMXWUYCTA-UHFFFAOYSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 20853131
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
(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
(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,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 98178012
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46503386
(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-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15992371
N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3241282
(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,13aR)-10,11-dimethoxy-N-(2-methoxy-5-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92660683

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 22334484) is N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCCCN(C)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12.
What is the InChIKey of N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is FNFZTPMXWUYCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-6-13-29(2)15-12-28-26(31)24-20-16-22(33-3)23(34-4)17-21(20)27(32)30-14-11-18-9-7-8-10-19(18)25(24)30/h7-10,16-17,24-25H,5-6,11-15H2,1-4H3,(H,28,31).
What are the key properties of N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 22334484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).