N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide

C33H40N4O3 — CID 168933096

About N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide

N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide (PubChem CID 168933096) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide
• PubChem CID: 168933096
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide
• SMILES: C=C/C(=C1/OCC/C1=C(/C)NCc1cccc(C(=O)NC2CC3(CCN(C4COC4)CC3)C2)c1)c1ccncc1
• InChI: InChI=1S/C33H40N4O3/c1-3-29(25-7-12-34-13-8-25)31-30(9-16-40-31)23(2)35-20-24-5-4-6-26(17-24)32(38)36-27-18-33(19-27)10-14-37(15-11-33)28-21-39-22-28/h3-8,12-13,17,27-28,35H,1,9-11,14-16,18-22H2,2H3,(H,36,38)/b30-23+,31-29-
• InChIKey: AOKBALMZEZCKCO-GCLJDARFSA-N
• XLogP: 4.84
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide?

The IUPAC name of N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide (CID 168933096) is N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide.

What is the SMILES notation for N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide?

The canonical SMILES for N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide is C=C/C(=C1/OCC/C1=C(/C)NCc1cccc(C(=O)NC2CC3(CCN(C4COC4)CC3)C2)c1)c1ccncc1.

What is the InChIKey of N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide?

The InChIKey is AOKBALMZEZCKCO-GCLJDARFSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-3-29(25-7-12-34-13-8-25)31-30(9-16-40-31)23(2)35-20-24-5-4-6-26(17-24)32(38)36-27-18-33(19-27)10-14-37(15-11-33)28-21-39-22-28/h3-8,12-13,17,27-28,35H,1,9-11,14-16,18-22H2,2H3,(H,36,38)/b30-23+,31-29-.

What are the key properties of N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide?

N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide has a molecular weight of 540.71 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide is sourced from PubChem (CID 168933096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).