1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C27H24N6O2 — CID 89475574

IUPAC1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCc5ccccc5C4c4cccnc4)ccc3n12
InChIInChI=1S/C27H24N6O2/c1-2-6-23-30-31-25-26(34)29-21-15-18(10-11-22(21)33(23)25)27(35)32-14-12-17-7-3-4-9-20(17)24(32)19-8-5-13-28-16-19/h3-5,7-11,13,15-16,24H,2,6,12,14H2,1H3,(H,29,34)
InChIKeyKHXIUQXROZNSSE-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.71
Rot. Bonds4

About 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 89475574) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID89475574
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCc5ccccc5C4c4cccnc4)ccc3n12
InChIInChI=1S/C27H24N6O2/c1-2-6-23-30-31-25-26(34)29-21-15-18(10-11-22(21)33(23)25)27(35)32-14-12-17-7-3-4-9-20(17)24(32)19-8-5-13-28-16-19/h3-5,7-11,13,15-16,24H,2,6,12,14H2,1H3,(H,29,34)
InChIKeyKHXIUQXROZNSSE-UHFFFAOYSA-N
XLogP3.71
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one with MolForge

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Launch Full Analysis

Related Compounds

pyridin-3-yl-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400545
(4-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400524
N-propyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110400562
(2-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400522
(2-fluorophenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400518
(3-chlorophenyl)-(6-methyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289095
(6-methyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 110307925
(4-methoxyphenyl)-(6-methyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289077
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 110288981
(2-chlorophenyl)-(6-methyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289094
(2-propyl-4-pyridinyl)-(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 50966520
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988

Frequently Asked Questions

What is the IUPAC name of 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 89475574) is 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCc5ccccc5C4c4cccnc4)ccc3n12.
What is the InChIKey of 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is KHXIUQXROZNSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-6-23-30-31-25-26(34)29-21-15-18(10-11-22(21)33(23)25)27(35)32-14-12-17-7-3-4-9-20(17)24(32)19-8-5-13-28-16-19/h3-5,7-11,13,15-16,24H,2,6,12,14H2,1H3,(H,29,34).
What are the key properties of 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 464.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-7-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 89475574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).