3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C22H30N4O2 — CID 171913109

IUPAC3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1C(c1ccccc1OCCCCN1CCCCC1)CC(=O)N2
InChIInChI=1S/C22H30N4O2/c1-16-21-18(15-20(27)23-22(21)25-24-16)17-9-3-4-10-19(17)28-14-8-7-13-26-11-5-2-6-12-26/h3-4,9-10,18H,2,5-8,11-15H2,1H3,(H2,23,24,25,27)
InChIKeyMPMNSOILQWXKBE-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.84
Rot. Bonds7

About 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 171913109) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID171913109
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1C(c1ccccc1OCCCCN1CCCCC1)CC(=O)N2
InChIInChI=1S/C22H30N4O2/c1-16-21-18(15-20(27)23-22(21)25-24-16)17-9-3-4-10-19(17)28-14-8-7-13-26-11-5-2-6-12-26/h3-4,9-10,18H,2,5-8,11-15H2,1H3,(H2,23,24,25,27)
InChIKeyMPMNSOILQWXKBE-UHFFFAOYSA-N
XLogP3.84
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-4-[2-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 171909605
(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903259
(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759770
(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136818131
4-[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169419742
(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136713644
8-[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 169413926
3-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135634549
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871615
(5S)-5-(2-methoxyphenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222397
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 171913109) is 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is Cc1[nH]nc2c1C(c1ccccc1OCCCCN1CCCCC1)CC(=O)N2.
What is the InChIKey of 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is MPMNSOILQWXKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-21-18(15-20(27)23-22(21)25-24-16)17-9-3-4-10-19(17)28-14-8-7-13-26-11-5-2-6-12-26/h3-4,9-10,18H,2,5-8,11-15H2,1H3,(H2,23,24,25,27).
What are the key properties of 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 382.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 171913109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).