N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide

C40H56N4O5 — CID 138651320

About N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide

N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide (PubChem CID 138651320) has the molecular formula C40H56N4O5 and a molecular weight of 672.91 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide
• PubChem CID: 138651320
• Molecular Formula: C40H56N4O5
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.43
• IUPAC Name: N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3=O)cc2)cc(C(=O)NCC2C(=O)NC(C)C3(CCCCCC3)C2C)c1C)C1CCOCC1
• InChI: InChI=1S/C40H56N4O5/c1-5-44(33-14-19-48-20-15-33)36-23-32(31-12-10-30(11-13-31)25-43-18-21-49-26-37(43)45)22-34(27(36)2)38(46)41-24-35-28(3)40(29(4)42-39(35)47)16-8-6-7-9-17-40/h10-13,22-23,28-29,33,35H,5-9,14-21,24-26H2,1-4H3,(H,41,46)(H,42,47)
• InChIKey: IWYQVRXUICNIRW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide?

The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide (CID 138651320) is N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide.

What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide?

The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3=O)cc2)cc(C(=O)NCC2C(=O)NC(C)C3(CCCCCC3)C2C)c1C)C1CCOCC1.

What is the InChIKey of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide?

The InChIKey is IWYQVRXUICNIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O5/c1-5-44(33-14-19-48-20-15-33)36-23-32(31-12-10-30(11-13-31)25-43-18-21-49-26-37(43)45)22-34(27(36)2)38(46)41-24-35-28(3)40(29(4)42-39(35)47)16-8-6-7-9-17-40/h10-13,22-23,28-29,33,35H,5-9,14-21,24-26H2,1-4H3,(H,41,46)(H,42,47).

What are the key properties of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide?

N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide has a molecular weight of 672.91 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 138651320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).