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

C30H41ClN6O6 — CID 70320512

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

(1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate (PubChem CID 70320512) has the molecular formula C30H41ClN6O6 and a molecular weight of 617.15 g/mol. Its IUPAC name is (1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: (1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate
• PubChem CID: 70320512
• Molecular Formula: C30H41ClN6O6
• Molecular Weight: 617.15 g/mol
• Exact Mass: 616.28
• IUPAC Name: (1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate
• SMILES: COc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(CC(=O)OC3CN(C)CCC3C)cc2)C[C@@H]1OC
• InChI: InChI=1S/C30H41ClN6O6/c1-18-9-11-36(2)15-24(18)43-27(39)13-19-5-7-20(8-6-19)33-26(38)17-37-12-10-23(25(16-37)41-3)34-29(40)21-14-22(31)28(32)35-30(21)42-4/h5-8,14,18,23-25H,9-13,15-17H2,1-4H3,(H2,32,35)(H,33,38)(H,34,40)/t18?,23-,24?,25+/m1/s1
• InChIKey: DAHZUUGFYKXOCC-XNFFBEFHSA-N
• XLogP: 2.21
• TPSA: 148.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.15
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate (CID 70320512) is (1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate.

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

The canonical SMILES for (1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate is COc1nc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(CC(=O)OC3CN(C)CCC3C)cc2)C[C@@H]1OC.

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

The InChIKey is DAHZUUGFYKXOCC-XNFFBEFHSA-N. The full InChI is InChI=1S/C30H41ClN6O6/c1-18-9-11-36(2)15-24(18)43-27(39)13-19-5-7-20(8-6-19)33-26(38)17-37-12-10-23(25(16-37)41-3)34-29(40)21-14-22(31)28(32)35-30(21)42-4/h5-8,14,18,23-25H,9-13,15-17H2,1-4H3,(H2,32,35)(H,33,38)(H,34,40)/t18?,23-,24?,25+/m1/s1.

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

(1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate has a molecular weight of 617.15 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,4-dimethylpiperidin-3-yl) 2-[4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 70320512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).