2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C30H32N6O4 — CID 59836091

IUPAC2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)c3)cc12
InChIInChI=1S/C30H32N6O4/c1-39-26-8-3-2-7-24(26)28-25-18-23(19-31-29(25)33-32-28)21-5-4-6-22(17-21)30(38)36-11-9-34(10-12-36)20-27(37)35-13-15-40-16-14-35/h2-8,17-19H,9-16,20H2,1H3,(H,31,32,33)
InChIKeyHBTCJBNIINWJPJ-UHFFFAOYSA-N
MW540.62 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 59836091) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID59836091
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)c3)cc12
InChIInChI=1S/C30H32N6O4/c1-39-26-8-3-2-7-24(26)28-25-18-23(19-31-29(25)33-32-28)21-5-4-6-22(17-21)30(38)36-11-9-34(10-12-36)20-27(37)35-13-15-40-16-14-35/h2-8,17-19H,9-16,20H2,1H3,(H,31,32,33)
InChIKeyHBTCJBNIINWJPJ-UHFFFAOYSA-N
XLogP2.92
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 59836091) is 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)c3)cc12.
What is the InChIKey of 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is HBTCJBNIINWJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-39-26-8-3-2-7-24(26)28-25-18-23(19-31-29(25)33-32-28)21-5-4-6-22(17-21)30(38)36-11-9-34(10-12-36)20-27(37)35-13-15-40-16-14-35/h2-8,17-19H,9-16,20H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 540.62 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59836091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).