ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C31H36N6O4 — CID 126742043

IUPACethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(-c3ccnc(N4CCOCC4)c3)c2n1
InChIInChI=1S/C31H36N6O4/c1-4-41-31(38)26-20-25(22-5-7-23(8-6-22)35-11-15-39-16-12-35)28-29(21(2)3)34-37(30(28)33-26)24-9-10-32-27(19-24)36-13-17-40-18-14-36/h5-10,19-21H,4,11-18H2,1-3H3
InChIKeyCCLKTAPBCKRCPW-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.46
Rot. Bonds7

About ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742043) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742043
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Nameethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(-c3ccnc(N4CCOCC4)c3)c2n1
InChIInChI=1S/C31H36N6O4/c1-4-41-31(38)26-20-25(22-5-7-23(8-6-22)35-11-15-39-16-12-35)28-29(21(2)3)34-37(30(28)33-26)24-9-10-32-27(19-24)36-13-17-40-18-14-36/h5-10,19-21H,4,11-18H2,1-3H3
InChIKeyCCLKTAPBCKRCPW-UHFFFAOYSA-N
XLogP4.46
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742043) is ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(-c3ccnc(N4CCOCC4)c3)c2n1.
What is the InChIKey of ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is CCLKTAPBCKRCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-4-41-31(38)26-20-25(22-5-7-23(8-6-22)35-11-15-39-16-12-35)28-29(21(2)3)34-37(30(28)33-26)24-9-10-32-27(19-24)36-13-17-40-18-14-36/h5-10,19-21H,4,11-18H2,1-3H3.
What are the key properties of ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-morpholin-4-ylphenyl)-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).