5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

C36H42N8O5 — CID 122588842

IUPAC5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCOC1CCN(c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8nn(C)c(=O)o8)cc7)CC6)C5)C4=O)cc23)CC1
InChIInChI=1S/C36H42N8O5/c1-40-35(47)49-33(39-40)26-5-3-24(4-6-26)25-9-15-42(16-10-25)31(45)22-41-19-13-36(23-41)14-20-44(34(36)46)27-7-8-30-29(21-27)32(38-37-30)43-17-11-28(48-2)12-18-43/h3-9,21,28H,10-20,22-23H2,1-2H3,(H,37,38)/t36-/m0/s1
InChIKeyJQOOTZJBZLSXKF-BHVANESWSA-N
MW666.78 g/mol
LogP3.28
Rot. Bonds7

About 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 122588842) has the molecular formula C36H42N8O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID122588842
Molecular FormulaC36H42N8O5
Molecular Weight666.78 g/mol
Exact Mass666.33
IUPAC Name5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCOC1CCN(c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8nn(C)c(=O)o8)cc7)CC6)C5)C4=O)cc23)CC1
InChIInChI=1S/C36H42N8O5/c1-40-35(47)49-33(39-40)26-5-3-24(4-6-26)25-9-15-42(16-10-25)31(45)22-41-19-13-36(23-41)14-20-44(34(36)46)27-7-8-30-29(21-27)32(38-37-30)43-17-11-28(48-2)12-18-43/h3-9,21,28H,10-20,22-23H2,1-2H3,(H,37,38)/t36-/m0/s1
InChIKeyJQOOTZJBZLSXKF-BHVANESWSA-N
XLogP3.28
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (CID 122588842) is 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is COC1CCN(c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8nn(C)c(=O)o8)cc7)CC6)C5)C4=O)cc23)CC1.
What is the InChIKey of 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is JQOOTZJBZLSXKF-BHVANESWSA-N. The full InChI is InChI=1S/C36H42N8O5/c1-40-35(47)49-33(39-40)26-5-3-24(4-6-26)25-9-15-42(16-10-25)31(45)22-41-19-13-36(23-41)14-20-44(34(36)46)27-7-8-30-29(21-27)32(38-37-30)43-17-11-28(48-2)12-18-43/h3-9,21,28H,10-20,22-23H2,1-2H3,(H,37,38)/t36-/m0/s1.
What are the key properties of 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 666.78 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[2-[(5S)-2-[3-(4-methoxypiperidin-1-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122588842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).