propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate

C26H36ClN5O5 — CID 15952195

About propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate

propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate (PubChem CID 15952195) has the molecular formula C26H36ClN5O5 and a molecular weight of 534.06 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
• PubChem CID: 15952195
• Molecular Formula: C26H36ClN5O5
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.24
• IUPAC Name: propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
• SMILES: COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCNCc2ccc(C(=O)OC(C)C)cc2)C[C@H]1OC
• InChI: InChI=1S/C26H36ClN5O5/c1-16(2)37-26(34)18-7-5-17(6-8-18)14-29-10-12-32-11-9-21(22(15-32)35-3)30-24(33)19-13-20(27)23(28)31-25(19)36-4/h5-8,13,16,21-22,29H,9-12,14-15H2,1-4H3,(H2,28,31)(H,30,33)/t21-,22+/m0/s1
• InChIKey: DBKIPVVICBRROK-FCHUYYIVSA-N
• XLogP: 2.50
• TPSA: 128.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

The IUPAC name of propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate (CID 15952195) is propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

The canonical SMILES for propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate is COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCNCc2ccc(C(=O)OC(C)C)cc2)C[C@H]1OC.

What is the InChIKey of propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

The InChIKey is DBKIPVVICBRROK-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H36ClN5O5/c1-16(2)37-26(34)18-7-5-17(6-8-18)14-29-10-12-32-11-9-21(22(15-32)35-3)30-24(33)19-13-20(27)23(28)31-25(19)36-4/h5-8,13,16,21-22,29H,9-12,14-15H2,1-4H3,(H2,28,31)(H,30,33)/t21-,22+/m0/s1.

What are the key properties of propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate has a molecular weight of 534.06 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 15952195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).