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AKQKLLOOELGMTA-UHFFFAOYSA-N

C31H28N6O3 — CID 121249806

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)cccc1N1CCc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C31H28N6O3/c1-18(38)40-17-26-24(25-10-12-32-30-28(25)34-29(35-30)22-15-33-36(2)16-22)4-3-5-27(26)37-13-11-21-14-20(19-6-7-19)8-9-23(21)31(37)39/h3-5,8-10,12,14-16,19H,6-7,11,13,17H2,1-2H3,(H,32,34,35)
InChIKeyAKQKLLOOELGMTA-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.17
Rot. Bonds6

About AKQKLLOOELGMTA-UHFFFAOYSA-N

AKQKLLOOELGMTA-UHFFFAOYSA-N (PubChem CID 121249806) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate.

Molecular Properties

Compound NameAKQKLLOOELGMTA-UHFFFAOYSA-N
PubChem CID121249806
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)cccc1N1CCc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C31H28N6O3/c1-18(38)40-17-26-24(25-10-12-32-30-28(25)34-29(35-30)22-15-33-36(2)16-22)4-3-5-27(26)37-13-11-21-14-20(19-6-7-19)8-9-23(21)31(37)39/h3-5,8-10,12,14-16,19H,6-7,11,13,17H2,1-2H3,(H,32,34,35)
InChIKeyAKQKLLOOELGMTA-UHFFFAOYSA-N
XLogP5.17
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of AKQKLLOOELGMTA-UHFFFAOYSA-N?
The IUPAC name of AKQKLLOOELGMTA-UHFFFAOYSA-N (CID 121249806) is [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate.
What is the SMILES notation for AKQKLLOOELGMTA-UHFFFAOYSA-N?
The canonical SMILES for AKQKLLOOELGMTA-UHFFFAOYSA-N is CC(=O)OCc1c(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)cccc1N1CCc2cc(C3CC3)ccc2C1=O.
What is the InChIKey of AKQKLLOOELGMTA-UHFFFAOYSA-N?
The InChIKey is AKQKLLOOELGMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-18(38)40-17-26-24(25-10-12-32-30-28(25)34-29(35-30)22-15-33-36(2)16-22)4-3-5-27(26)37-13-11-21-14-20(19-6-7-19)8-9-23(21)31(37)39/h3-5,8-10,12,14-16,19H,6-7,11,13,17H2,1-2H3,(H,32,34,35).
What are the key properties of AKQKLLOOELGMTA-UHFFFAOYSA-N?
AKQKLLOOELGMTA-UHFFFAOYSA-N has a molecular weight of 532.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for AKQKLLOOELGMTA-UHFFFAOYSA-N is sourced from PubChem (CID 121249806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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