10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C23H24N4O3 — CID 3245317

IUPAC10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C23H24N4O3/c1-2-21-24-26(23(29)19-14-20-18(27(19)21)10-13-30-20)11-5-8-22(28)25-12-9-16-6-3-4-7-17(16)15-25/h3-4,6-7,10,13-14H,2,5,8-9,11-12,15H2,1H3
InChIKeyMDDWEUMDQZNMMM-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.17
Rot. Bonds5

About 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 3245317) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID3245317
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C23H24N4O3/c1-2-21-24-26(23(29)19-14-20-18(27(19)21)10-13-30-20)11-5-8-22(28)25-12-9-16-6-3-4-7-17(16)15-25/h3-4,6-7,10,13-14H,2,5,8-9,11-12,15H2,1H3
InChIKeyMDDWEUMDQZNMMM-UHFFFAOYSA-N
XLogP3.17
TPSA72.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one with MolForge

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Launch Full Analysis

Related Compounds

2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 3235699
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-5-furo[3,2-b]pyrrolecarboxylic acid methyl ester
CID 3236476
2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-methyl-1H-[1]benzofuro[3,2-b]pyrrole
CID 3236996
N-(2,3-dimethylphenyl)-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide
CID 3238458
N-[3-(2-furyl)-1-methylpropyl]-2-(5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)butanamide
CID 3238987
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide
CID 3240468
2-(5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)-N-(1-methyl-3-phenylpropyl)butanamide
CID 3241079
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide
CID 3241697
5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
CID 3242568
5-methyl-7-[1-methyl-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
CID 3243784
2-(1-ethyl-4-oxo-3-furo[3,4]pyrrolo[3,5-c][1,2,4]triazinyl)-N-[4-(2-furanyl)butan-2-yl]propanamide
CID 3244526
7-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methyl-2-oxoethyl]-5-methylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
CID 3245936

Frequently Asked Questions

What is the IUPAC name of 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 3245317) is 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is CCc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12.
What is the InChIKey of 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is MDDWEUMDQZNMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-21-24-26(23(29)19-14-20-18(27(19)21)10-13-30-20)11-5-8-22(28)25-12-9-16-6-3-4-7-17(16)15-25/h3-4,6-7,10,13-14H,2,5,8-9,11-12,15H2,1H3.
What are the key properties of 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 404.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 3245317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).