5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

C36H43N7O4 — CID 157434495

About 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 157434495) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
• PubChem CID: 157434495
• Molecular Formula: C36H43N7O4
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.34
• IUPAC Name: 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
• SMILES: [H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=C)N4CC=C(c5ccc(-c6nn(C)c(=O)o6)cc5)CC4)C3)C2=O)ccc1N)C1CCOCC1
• InChI: InChI=1S/C36H43N7O4/c1-24(42-15-9-26(10-16-42)25-3-5-28(6-4-25)33-39-40(2)35(45)47-33)22-41-17-13-36(23-41)14-18-43(34(36)44)29-7-8-31(37)30(21-29)32(38)27-11-19-46-20-12-27/h3-9,21,27,38H,1,10-20,22-23,37H2,2H3/b38-32+/t36-/m0/s1
• InChIKey: QDZJRJLRLXYRTO-GAOKWTDYSA-N
• XLogP: 4.15
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (CID 157434495) is 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-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-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is [H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=C)N4CC=C(c5ccc(-c6nn(C)c(=O)o6)cc5)CC4)C3)C2=O)ccc1N)C1CCOCC1.

What is the InChIKey of 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

The InChIKey is QDZJRJLRLXYRTO-GAOKWTDYSA-N. The full InChI is InChI=1S/C36H43N7O4/c1-24(42-15-9-26(10-16-42)25-3-5-28(6-4-25)33-39-40(2)35(45)47-33)22-41-17-13-36(23-41)14-18-43(34(36)44)29-7-8-31(37)30(21-29)32(38)27-11-19-46-20-12-27/h3-9,21,27,38H,1,10-20,22-23,37H2,2H3/b38-32+/t36-/m0/s1.

What are the key properties of 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 637.79 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[3-[(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 157434495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).