2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate

C31H44ClN5O6 — CID 24781113

About 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate

2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate (PubChem CID 24781113) has the molecular formula C31H44ClN5O6 and a molecular weight of 618.18 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate
• PubChem CID: 24781113
• Molecular Formula: C31H44ClN5O6
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.30
• IUPAC Name: 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCN(C)Cc2ccc(C(=O)OCCN3CCOCC3)cc2)C[C@@H]1OC
• InChI: InChI=1S/C31H44ClN5O6/c1-35(20-22-4-6-23(7-5-22)31(39)43-17-14-36-12-15-42-16-13-36)10-11-37-9-8-27(29(21-37)41-3)34-30(38)24-18-25(32)26(33)19-28(24)40-2/h4-7,18-19,27,29H,8-17,20-21,33H2,1-3H3,(H,34,38)/t27-,29+/m1/s1
• InChIKey: QCHPFBFZYYFJDM-PXJZQJOASA-N
• XLogP: 2.37
• TPSA: 118.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The IUPAC name of 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate (CID 24781113) is 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate.

What is the SMILES notation for 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The canonical SMILES for 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCN(C)Cc2ccc(C(=O)OCCN3CCOCC3)cc2)C[C@@H]1OC.

What is the InChIKey of 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The InChIKey is QCHPFBFZYYFJDM-PXJZQJOASA-N. The full InChI is InChI=1S/C31H44ClN5O6/c1-35(20-22-4-6-23(7-5-22)31(39)43-17-14-36-12-15-42-16-13-36)10-11-37-9-8-27(29(21-37)41-3)34-30(38)24-18-25(32)26(33)19-28(24)40-2/h4-7,18-19,27,29H,8-17,20-21,33H2,1-3H3,(H,34,38)/t27-,29+/m1/s1.

What are the key properties of 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate has a molecular weight of 618.18 g/mol, XLogP of 2.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate is sourced from PubChem (CID 24781113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).