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

C38H36N8O5 — CID 122588879

IUPAC3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
SMILESCc1nc2cc(-c3n[nH]c4ccc(N5CCC6(CCN(CC(=O)N7CC=C(c8ccc(-c9nn(C)c(=O)o9)cc8)CC7)C6)C5=O)cc34)ccc2o1
InChIInChI=1S/C38H36N8O5/c1-23-39-31-19-27(7-10-32(31)50-23)34-29-20-28(8-9-30(29)40-41-34)46-18-14-38(36(46)48)13-17-44(22-38)21-33(47)45-15-11-25(12-16-45)24-3-5-26(6-4-24)35-42-43(2)37(49)51-35/h3-11,19-20H,12-18,21-22H2,1-2H3,(H,40,41)
InChIKeySDGQMSQBXNJHJM-UHFFFAOYSA-N
MW684.76 g/mol
LogP4.78
Rot. Bonds6

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

3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 122588879) has the molecular formula C38H36N8O5 and a molecular weight of 684.76 g/mol. Its IUPAC name is 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
PubChem CID122588879
Molecular FormulaC38H36N8O5
Molecular Weight684.76 g/mol
Exact Mass684.28
IUPAC Name3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
SMILESCc1nc2cc(-c3n[nH]c4ccc(N5CCC6(CCN(CC(=O)N7CC=C(c8ccc(-c9nn(C)c(=O)o9)cc8)CC7)C6)C5=O)cc34)ccc2o1
InChIInChI=1S/C38H36N8O5/c1-23-39-31-19-27(7-10-32(31)50-23)34-29-20-28(8-9-30(29)40-41-34)46-18-14-38(36(46)48)13-17-44(22-38)21-33(47)45-15-11-25(12-16-45)24-3-5-26(6-4-24)35-42-43(2)37(49)51-35/h3-11,19-20H,12-18,21-22H2,1-2H3,(H,40,41)
InChIKeySDGQMSQBXNJHJM-UHFFFAOYSA-N
XLogP4.78
TPSA146.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.76
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one (CID 122588879) is 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one is Cc1nc2cc(-c3n[nH]c4ccc(N5CCC6(CCN(CC(=O)N7CC=C(c8ccc(-c9nn(C)c(=O)o9)cc8)CC7)C6)C5=O)cc34)ccc2o1.
What is the InChIKey of 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is SDGQMSQBXNJHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N8O5/c1-23-39-31-19-27(7-10-32(31)50-23)34-29-20-28(8-9-30(29)40-41-34)46-18-14-38(36(46)48)13-17-44(22-38)21-33(47)45-15-11-25(12-16-45)24-3-5-26(6-4-24)35-42-43(2)37(49)51-35/h3-11,19-20H,12-18,21-22H2,1-2H3,(H,40,41).
What are the key properties of 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one?
3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 684.76 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[1-[2-[2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122588879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).