methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate

C37H39N5O5 — CID 123620998

About methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate

methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate (PubChem CID 123620998) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate
• PubChem CID: 123620998
• Molecular Formula: C37H39N5O5
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.30
• IUPAC Name: methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(CC(c1ccccc1)c1ccccc1)C(=O)Nc1cnccc1CCC1CNCC(COc2ccc(C#N)cc2)O1
• InChI: InChI=1S/C37H39N5O5/c1-45-37(44)42-34(20-33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)36(43)41-35-24-39-19-18-29(35)14-17-31-22-40-23-32(47-31)25-46-30-15-12-26(21-38)13-16-30/h2-13,15-16,18-19,24,31-34,40H,14,17,20,22-23,25H2,1H3,(H,41,43)(H,42,44)
• InChIKey: FBUJNOATYCHHEU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate (CID 123620998) is methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate is COC(=O)NC(CC(c1ccccc1)c1ccccc1)C(=O)Nc1cnccc1CCC1CNCC(COc2ccc(C#N)cc2)O1.

What is the InChIKey of methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate?

The InChIKey is FBUJNOATYCHHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-45-37(44)42-34(20-33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)36(43)41-35-24-39-19-18-29(35)14-17-31-22-40-23-32(47-31)25-46-30-15-12-26(21-38)13-16-30/h2-13,15-16,18-19,24,31-34,40H,14,17,20,22-23,25H2,1H3,(H,41,43)(H,42,44).

What are the key properties of methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate?

methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[2-[6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-4,4-diphenylbutan-2-yl]carbamate is sourced from PubChem (CID 123620998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).