methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate

C24H32ClN5O5 — CID 15952100

About methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate

methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate (PubChem CID 15952100) has the molecular formula C24H32ClN5O5 and a molecular weight of 506.00 g/mol. Its IUPAC name is methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate
• PubChem CID: 15952100
• Molecular Formula: C24H32ClN5O5
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.21
• IUPAC Name: methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN(C)CCN2CCC(NC(=O)c3cc(Cl)c(N)[nH]c3=O)[C@@H](OC)C2)cc1
• InChI: InChI=1S/C24H32ClN5O5/c1-29(13-15-4-6-16(7-5-15)24(33)35-3)10-11-30-9-8-19(20(14-30)34-2)27-22(31)17-12-18(25)21(26)28-23(17)32/h4-7,12,19-20H,8-11,13-14H2,1-3H3,(H,27,31)(H3,26,28,32)/t19?,20-/m0/s1
• InChIKey: HKXLIQCOJGJPAM-ANYOKISRSA-N
• XLogP: 1.35
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The IUPAC name of methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate (CID 15952100) is methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)CCN2CCC(NC(=O)c3cc(Cl)c(N)[nH]c3=O)[C@@H](OC)C2)cc1.

What is the InChIKey of methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

The InChIKey is HKXLIQCOJGJPAM-ANYOKISRSA-N. The full InChI is InChI=1S/C24H32ClN5O5/c1-29(13-15-4-6-16(7-5-15)24(33)35-3)10-11-30-9-8-19(20(14-30)34-2)27-22(31)17-12-18(25)21(26)28-23(17)32/h4-7,12,19-20H,8-11,13-14H2,1-3H3,(H,27,31)(H3,26,28,32)/t19?,20-/m0/s1.

What are the key properties of methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate?

methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate has a molecular weight of 506.00 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl-methylamino]methyl]benzoate is sourced from PubChem (CID 15952100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).