(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone

C21H22N6O3 — CID 46965642

IUPAC(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N3CCCC(c4[nH]nc5nccnc45)C3)cc12
InChIInChI=1S/C21H22N6O3/c1-29-15-5-6-16(30-2)18-13(15)10-14(24-18)21(28)27-9-3-4-12(11-27)17-19-20(26-25-17)23-8-7-22-19/h5-8,10,12,24H,3-4,9,11H2,1-2H3,(H,23,25,26)
InChIKeyLRFZLWPKDNUMDR-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.87
Rot. Bonds4

About (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone

(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone (PubChem CID 46965642) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
PubChem CID46965642
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N3CCCC(c4[nH]nc5nccnc45)C3)cc12
InChIInChI=1S/C21H22N6O3/c1-29-15-5-6-16(30-2)18-13(15)10-14(24-18)21(28)27-9-3-4-12(11-27)17-19-20(26-25-17)23-8-7-22-19/h5-8,10,12,24H,3-4,9,11H2,1-2H3,(H,23,25,26)
InChIKeyLRFZLWPKDNUMDR-UHFFFAOYSA-N
XLogP2.87
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-dimethoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110243925
(2,5-dimethoxyphenyl)-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 92594479
(3-methoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110234060
(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 92611601
phenyl-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 51590018
(4R)-1-(3-methoxyphenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 51597058
(4,7-dimethoxy-1H-indol-2-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 163340317
(4-prop-2-enoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110234085
2-(4-methoxyphenyl)sulfonyl-1-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 51596396
2-(4-chlorophenyl)-1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110234073
(2,3-dimethoxyphenyl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926795
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 51588949

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone (CID 46965642) is (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone is COc1ccc(OC)c2[nH]c(C(=O)N3CCCC(c4[nH]nc5nccnc45)C3)cc12.
What is the InChIKey of (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is LRFZLWPKDNUMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-29-15-5-6-16(30-2)18-13(15)10-14(24-18)21(28)27-9-3-4-12(11-27)17-19-20(26-25-17)23-8-7-22-19/h5-8,10,12,24H,3-4,9,11H2,1-2H3,(H,23,25,26).
What are the key properties of (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46965642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).