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

C25H32ClN5O6 — CID 15952576

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

propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (PubChem CID 15952576) has the molecular formula C25H32ClN5O6 and a molecular weight of 534.01 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• PubChem CID: 15952576
• Molecular Formula: C25H32ClN5O6
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.20
• IUPAC Name: propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• SMILES: COc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C[C@@H]1OC
• InChI: InChI=1S/C25H32ClN5O6/c1-14(2)37-25(34)15-5-7-16(8-6-15)28-21(32)13-31-10-9-19(20(12-31)35-3)29-23(33)17-11-18(26)22(27)30-24(17)36-4/h5-8,11,14,19-20H,9-10,12-13H2,1-4H3,(H2,27,30)(H,28,32)(H,29,33)/t19-,20+/m1/s1
• InChIKey: TWTAMTQGVXXRDV-UXHICEINSA-N
• XLogP: 2.35
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (CID 15952576) is propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

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

The canonical SMILES for propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is COc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C[C@@H]1OC.

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

The InChIKey is TWTAMTQGVXXRDV-UXHICEINSA-N. The full InChI is InChI=1S/C25H32ClN5O6/c1-14(2)37-25(34)15-5-7-16(8-6-15)28-21(32)13-31-10-9-19(20(12-31)35-3)29-23(33)17-11-18(26)22(27)30-24(17)36-4/h5-8,11,14,19-20H,9-10,12-13H2,1-4H3,(H2,27,30)(H,28,32)(H,29,33)/t19-,20+/m1/s1.

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

propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 534.01 g/mol, XLogP of 2.35, 9 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-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 15952576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).