5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one

C19H22N4O2 — CID 92668689

IUPAC5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)Cn2c3ccccc3c3cn[nH]c(=O)c32)C1
InChIInChI=1S/C19H22N4O2/c1-12-7-13(2)10-22(9-12)17(24)11-23-16-6-4-3-5-14(16)15-8-20-21-19(25)18(15)23/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,21,25)/t12-,13-/m1/s1
InChIKeyIBVMQCXSDZTVGS-CHWSQXEVSA-N
MW338.41 g/mol
LogP2.38
Rot. Bonds2

About 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one

5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one (PubChem CID 92668689) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one
PubChem CID92668689
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)Cn2c3ccccc3c3cn[nH]c(=O)c32)C1
InChIInChI=1S/C19H22N4O2/c1-12-7-13(2)10-22(9-12)17(24)11-23-16-6-4-3-5-14(16)15-8-20-21-19(25)18(15)23/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,21,25)/t12-,13-/m1/s1
InChIKeyIBVMQCXSDZTVGS-CHWSQXEVSA-N
XLogP2.38
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one?
The IUPAC name of 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one (CID 92668689) is 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one is C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c3ccccc3c3cn[nH]c(=O)c32)C1.
What is the InChIKey of 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one?
The InChIKey is IBVMQCXSDZTVGS-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-7-13(2)10-22(9-12)17(24)11-23-16-6-4-3-5-14(16)15-8-20-21-19(25)18(15)23/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,21,25)/t12-,13-/m1/s1.
What are the key properties of 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one?
5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one has a molecular weight of 338.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 92668689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).