N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

C28H34N4O5 — CID 135859371

About N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135859371) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
• PubChem CID: 135859371
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
• SMILES: COc1cccc(COc2ccc(-c3nnc(CCC(=O)NCC4CCCCC4)c(=O)[nH]3)cc2OC)c1
• InChI: InChI=1S/C28H34N4O5/c1-35-22-10-6-9-20(15-22)18-37-24-13-11-21(16-25(24)36-2)27-30-28(34)23(31-32-27)12-14-26(33)29-17-19-7-4-3-5-8-19/h6,9-11,13,15-16,19H,3-5,7-8,12,14,17-18H2,1-2H3,(H,29,33)(H,30,32,34)
• InChIKey: MSEKCGMUPBGBKN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?

The IUPAC name of N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 135859371) is N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

What is the SMILES notation for N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?

The canonical SMILES for N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is COc1cccc(COc2ccc(-c3nnc(CCC(=O)NCC4CCCCC4)c(=O)[nH]3)cc2OC)c1.

What is the InChIKey of N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?

The InChIKey is MSEKCGMUPBGBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-35-22-10-6-9-20(15-22)18-37-24-13-11-21(16-25(24)36-2)27-30-28(34)23(31-32-27)12-14-26(33)29-17-19-7-4-3-5-8-19/h6,9-11,13,15-16,19H,3-5,7-8,12,14,17-18H2,1-2H3,(H,29,33)(H,30,32,34).

What are the key properties of N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?

N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 506.60 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135859371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).