(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone

C21H19ClN6O2 — CID 92611601

IUPAC(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCC[C@@H](c3[nH]nc4nccnc34)C2)cnc2cc(Cl)ccc12
InChIInChI=1S/C21H19ClN6O2/c1-30-19-14-5-4-13(22)9-16(14)25-10-15(19)21(29)28-8-2-3-12(11-28)17-18-20(27-26-17)24-7-6-23-18/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,24,26,27)/t12-/m1/s1
InChIKeyNRNPRXIMHMAERI-GFCCVEGCSA-N
MW422.88 g/mol
LogP3.58
Rot. Bonds3

About (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone

(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone (PubChem CID 92611601) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
PubChem CID92611601
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCC[C@@H](c3[nH]nc4nccnc34)C2)cnc2cc(Cl)ccc12
InChIInChI=1S/C21H19ClN6O2/c1-30-19-14-5-4-13(22)9-16(14)25-10-15(19)21(29)28-8-2-3-12(11-28)17-18-20(27-26-17)24-7-6-23-18/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,24,26,27)/t12-/m1/s1
InChIKeyNRNPRXIMHMAERI-GFCCVEGCSA-N
XLogP3.58
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4,7-dimethoxy-1H-indol-2-yl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 46965642
(2,5-dimethoxyphenyl)-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 92594479
(2,5-dimethoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110243925
(3-methoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110234060
phenyl-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 51590018
2-(4-chlorophenyl)-1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110234073
(4R)-1-(3-methoxyphenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 51597058
(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
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 51588949
[3-(ethoxymethyl)piperidin-1-yl]-(4-methoxyquinolin-3-yl)methanone
CID 71983295
3-[(3R)-1-benzylpiperidin-3-yl]-2H-pyrazolo[3,4-b]pyrazine
CID 95853465

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone (CID 92611601) is (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone is COc1c(C(=O)N2CCC[C@@H](c3[nH]nc4nccnc34)C2)cnc2cc(Cl)ccc12.
What is the InChIKey of (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is NRNPRXIMHMAERI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-30-19-14-5-4-13(22)9-16(14)25-10-15(19)21(29)28-8-2-3-12(11-28)17-18-20(27-26-17)24-7-6-23-18/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,24,26,27)/t12-/m1/s1.
What are the key properties of (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone?
(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 422.88 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 92611601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).