ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

C64H80N12O8 — CID 139315095

IUPACethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccnc(C4=CCOC(C5CN(C6CCN(c7cc(C(=O)OCC)nc8c7c(C7CCC7)nn8-c7ccnc(C8CCOCC8)c7)CC6)CCO5)C4)c3)c2n1
InChIInChI=1S/C64H80N12O8/c1-3-81-63(77)51-38-53(72-22-13-45(14-23-72)71-26-32-80-33-27-71)57-60(43-9-6-10-43)70-76(62(57)68-51)48-12-21-66-50(37-48)44-19-31-83-55(35-44)56-40-74(28-34-84-56)46-15-24-73(25-16-46)54-39-52(64(78)82-4-2)67-61-58(54)59(42-7-5-8-42)69-75(61)47-11-20-65-49(36-47)41-17-29-79-30-18-41/h11-12,19-21,36-39,41-43,45-46,55-56H,3-10,13-18,22-35,40H2,1-2H3
InChIKeyWXPFQWYROSAIGS-UHFFFAOYSA-N
MW1145.42 g/mol
LogP8.57
Rot. Bonds15

About ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 139315095) has the molecular formula C64H80N12O8 and a molecular weight of 1145.42 g/mol. Its IUPAC name is ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID139315095
Molecular FormulaC64H80N12O8
Molecular Weight1145.42 g/mol
Exact Mass1144.62
IUPAC Nameethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccnc(C4=CCOC(C5CN(C6CCN(c7cc(C(=O)OCC)nc8c7c(C7CCC7)nn8-c7ccnc(C8CCOCC8)c7)CC6)CCO5)C4)c3)c2n1
InChIInChI=1S/C64H80N12O8/c1-3-81-63(77)51-38-53(72-22-13-45(14-23-72)71-26-32-80-33-27-71)57-60(43-9-6-10-43)70-76(62(57)68-51)48-12-21-66-50(37-48)44-19-31-83-55(35-44)56-40-74(28-34-84-56)46-15-24-73(25-16-46)54-39-52(64(78)82-4-2)67-61-58(54)59(42-7-5-8-42)69-75(61)47-11-20-65-49(36-47)41-17-29-79-30-18-41/h11-12,19-21,36-39,41-43,45-46,55-56H,3-10,13-18,22-35,40H2,1-2H3
InChIKeyWXPFQWYROSAIGS-UHFFFAOYSA-N
XLogP8.57
TPSA189.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.42
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 139315095) is ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccnc(C4=CCOC(C5CN(C6CCN(c7cc(C(=O)OCC)nc8c7c(C7CCC7)nn8-c7ccnc(C8CCOCC8)c7)CC6)CCO5)C4)c3)c2n1.
What is the InChIKey of ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is WXPFQWYROSAIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80N12O8/c1-3-81-63(77)51-38-53(72-22-13-45(14-23-72)71-26-32-80-33-27-71)57-60(43-9-6-10-43)70-76(62(57)68-51)48-12-21-66-50(37-48)44-19-31-83-55(35-44)56-40-74(28-34-84-56)46-15-24-73(25-16-46)54-39-52(64(78)82-4-2)67-61-58(54)59(42-7-5-8-42)69-75(61)47-11-20-65-49(36-47)41-17-29-79-30-18-41/h11-12,19-21,36-39,41-43,45-46,55-56H,3-10,13-18,22-35,40H2,1-2H3.
What are the key properties of ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 1145.42 g/mol, XLogP of 8.57, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclobutyl-1-[2-[2-[4-[1-[3-cyclobutyl-6-ethoxycarbonyl-1-[2-(oxan-4-yl)-4-pyridinyl]pyrazolo[5,4-b]pyridin-4-yl]piperidin-4-yl]morpholin-2-yl]-3,6-dihydro-2H-pyran-4-yl]-4-pyridinyl]-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 139315095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).