N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide

C29H33N3O5 — CID 42277852

About N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide

N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42277852) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42277852
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(N3CCOCC3)cc2)ccc1O[C@H]1CCOC1
• InChI: InChI=1S/C29H33N3O5/c1-34-28-17-22(4-9-27(28)37-26-10-14-36-21-26)19-32(20-23-3-2-11-30-18-23)29(33)24-5-7-25(8-6-24)31-12-15-35-16-13-31/h2-9,11,17-18,26H,10,12-16,19-21H2,1H3/t26-/m0/s1
• InChIKey: SHPWLIHAIYTTPN-SANMLTNESA-N
• XLogP: 3.94
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide (CID 42277852) is N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide is COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(N3CCOCC3)cc2)ccc1O[C@H]1CCOC1.

What is the InChIKey of N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is SHPWLIHAIYTTPN-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N3O5/c1-34-28-17-22(4-9-27(28)37-26-10-14-36-21-26)19-32(20-23-3-2-11-30-18-23)29(33)24-5-7-25(8-6-24)31-12-15-35-16-13-31/h2-9,11,17-18,26H,10,12-16,19-21H2,1H3/t26-/m0/s1.

What are the key properties of N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide?

N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 503.60 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42277852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).