(1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

C30H34ClN5O7 — CID 141227437

About (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

(1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (PubChem CID 141227437) has the molecular formula C30H34ClN5O7 and a molecular weight of 612.08 g/mol. Its IUPAC name is (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• PubChem CID: 141227437
• Molecular Formula: C30H34ClN5O7
• Molecular Weight: 612.08 g/mol
• Exact Mass: 611.21
• IUPAC Name: (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(O)Cc3ccccn3)cc2)C[C@@H]1OC
• InChI: InChI=1S/C30H34ClN5O7/c1-41-25-15-23(32)22(31)14-21(25)29(39)35-24-10-12-36(16-26(24)42-2)17-27(37)34-19-8-6-18(7-9-19)30(40)43-28(38)13-20-5-3-4-11-33-20/h3-9,11,14-15,24,26,28,38H,10,12-13,16-17,32H2,1-2H3,(H,34,37)(H,35,39)/t24-,26+,28?/m1/s1
• InChIKey: LEUZAKLIOZFCNX-MAKPOSLASA-N
• XLogP: 2.50
• TPSA: 165.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.08
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The IUPAC name of (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (CID 141227437) is (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(O)Cc3ccccn3)cc2)C[C@@H]1OC.

What is the InChIKey of (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The InChIKey is LEUZAKLIOZFCNX-MAKPOSLASA-N. The full InChI is InChI=1S/C30H34ClN5O7/c1-41-25-15-23(32)22(31)14-21(25)29(39)35-24-10-12-36(16-26(24)42-2)17-27(37)34-19-8-6-18(7-9-19)30(40)43-28(38)13-20-5-3-4-11-33-20/h3-9,11,14-15,24,26,28,38H,10,12-13,16-17,32H2,1-2H3,(H,34,37)(H,35,39)/t24-,26+,28?/m1/s1.

What are the key properties of (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

(1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 612.08 g/mol, XLogP of 2.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 141227437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).