4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide

C24H30N6O3 — CID 86278509

IUPAC4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nn(C)c4ncccc34)CC2)cc1
InChIInChI=1S/C24H30N6O3/c1-18-5-7-19(8-6-18)33-17-16-29-12-14-30(15-13-29)22(32)10-9-21(31)26-23-20-4-3-11-25-24(20)28(2)27-23/h3-8,11H,9-10,12-17H2,1-2H3,(H,26,27,31)
InChIKeyPTTBKXLGDQXTJK-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.22
Rot. Bonds8

About 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide

4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide (PubChem CID 86278509) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide
PubChem CID86278509
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nn(C)c4ncccc34)CC2)cc1
InChIInChI=1S/C24H30N6O3/c1-18-5-7-19(8-6-18)33-17-16-29-12-14-30(15-13-29)22(32)10-9-21(31)26-23-20-4-3-11-25-24(20)28(2)27-23/h3-8,11H,9-10,12-17H2,1-2H3,(H,26,27,31)
InChIKeyPTTBKXLGDQXTJK-UHFFFAOYSA-N
XLogP2.22
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
4-[2-(4-methylphenoxy)ethyl]-N-phenylpiperazine-1-carboxamide
CID 110638151
3-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-N-phenylpropanamide
CID 110422037
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
N-(2,3-dihydro-1H-inden-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 75277364
4-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide
CID 86278510
2-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24534609
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
(2-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638152
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 9259187
N-(3-chlorophenyl)-4-[2-(4-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 110409809

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide (CID 86278509) is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide is Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nn(C)c4ncccc34)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide?
The InChIKey is PTTBKXLGDQXTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-18-5-7-19(8-6-18)33-17-16-29-12-14-30(15-13-29)22(32)10-9-21(31)26-23-20-4-3-11-25-24(20)28(2)27-23/h3-8,11H,9-10,12-17H2,1-2H3,(H,26,27,31).
What are the key properties of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide?
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide has a molecular weight of 450.54 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-4-oxobutanamide is sourced from PubChem (CID 86278509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).