[[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid

C37H49N4O7P — CID 118256025

About [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid

[[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid (PubChem CID 118256025) has the molecular formula C37H49N4O7P and a molecular weight of 692.79 g/mol. Its IUPAC name is [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid
• PubChem CID: 118256025
• Molecular Formula: C37H49N4O7P
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.33
• IUPAC Name: [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid
• SMILES: CCN(c1cc(-c2ccc(C(N3CCOCC3)P(=O)(O)O)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
• InChI: InChI=1S/C37H49N4O7P/c1-4-41(29-13-17-47-18-14-29)34-22-28(26-9-11-27(12-10-26)37(49(44,45)46)40-15-19-48-20-16-40)21-32(24(34)2)35(42)38-23-33-31-8-6-5-7-30(31)25(3)39-36(33)43/h9-12,21-22,29,37H,4-8,13-20,23H2,1-3H3,(H,38,42)(H,39,43)(H2,44,45,46)
• InChIKey: NNYMRPKUBAJMFU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid?

The IUPAC name of [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid (CID 118256025) is [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid.

What is the SMILES notation for [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid?

The canonical SMILES for [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid is CCN(c1cc(-c2ccc(C(N3CCOCC3)P(=O)(O)O)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1.

What is the InChIKey of [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid?

The InChIKey is NNYMRPKUBAJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N4O7P/c1-4-41(29-13-17-47-18-14-29)34-22-28(26-9-11-27(12-10-26)37(49(44,45)46)40-15-19-48-20-16-40)21-32(24(34)2)35(42)38-23-33-31-8-6-5-7-30(31)25(3)39-36(33)43/h9-12,21-22,29,37H,4-8,13-20,23H2,1-3H3,(H,38,42)(H,39,43)(H2,44,45,46).

What are the key properties of [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid?

[[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid has a molecular weight of 692.79 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]phenyl]-morpholin-4-ylmethyl]phosphonic acid is sourced from PubChem (CID 118256025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).