ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C27H31N5O5 — CID 59406777

About ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59406777) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
• PubChem CID: 59406777
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)ccc2=O)c1
• InChI: InChI=1S/C27H31N5O5/c1-2-37-27(35)29-23-5-3-4-20(18-23)19-32-25(33)11-10-24(30-32)21-6-8-22(9-7-21)26(34)28-12-13-31-14-16-36-17-15-31/h3-11,18H,2,12-17,19H2,1H3,(H,28,34)(H,29,35)
• InChIKey: WONHSQAUNRFMPQ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?

The IUPAC name of ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59406777) is ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?

The canonical SMILES for ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)ccc2=O)c1.

What is the InChIKey of ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?

The InChIKey is WONHSQAUNRFMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-2-37-27(35)29-23-5-3-4-20(18-23)19-32-25(33)11-10-24(30-32)21-6-8-22(9-7-21)26(34)28-12-13-31-14-16-36-17-15-31/h3-11,18H,2,12-17,19H2,1H3,(H,28,34)(H,29,35).

What are the key properties of ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?

ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59406777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).