ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate

C30H37N5O3 — CID 126742176

IUPACethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3(C#N)CCNCC3)cc2)c2c(OC(C)C)nn(C3CCCCC3)c2n1
InChIInChI=1S/C30H37N5O3/c1-4-37-29(36)25-18-24(21-10-12-22(13-11-21)30(19-31)14-16-32-17-15-30)26-27(33-25)35(23-8-6-5-7-9-23)34-28(26)38-20(2)3/h10-13,18,20,23,32H,4-9,14-17H2,1-3H3
InChIKeyVLBXEOUTXHBKKA-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.71
Rot. Bonds7

About ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742176) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742176
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Nameethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3(C#N)CCNCC3)cc2)c2c(OC(C)C)nn(C3CCCCC3)c2n1
InChIInChI=1S/C30H37N5O3/c1-4-37-29(36)25-18-24(21-10-12-22(13-11-21)30(19-31)14-16-32-17-15-30)26-27(33-25)35(23-8-6-5-7-9-23)34-28(26)38-20(2)3/h10-13,18,20,23,32H,4-9,14-17H2,1-3H3
InChIKeyVLBXEOUTXHBKKA-UHFFFAOYSA-N
XLogP5.71
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742176) is ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(C3(C#N)CCNCC3)cc2)c2c(OC(C)C)nn(C3CCCCC3)c2n1.
What is the InChIKey of ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is VLBXEOUTXHBKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-4-37-29(36)25-18-24(21-10-12-22(13-11-21)30(19-31)14-16-32-17-15-30)26-27(33-25)35(23-8-6-5-7-9-23)34-28(26)38-20(2)3/h10-13,18,20,23,32H,4-9,14-17H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyanopiperidin-4-yl)phenyl]-1-cyclohexyl-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).