methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C26H33Cl2N5O4 — CID 67043652

About methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 67043652) has the molecular formula C26H33Cl2N5O4 and a molecular weight of 550.49 g/mol. Its IUPAC name is methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 67043652
• Molecular Formula: C26H33Cl2N5O4
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.19
• IUPAC Name: methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3nc(NCC4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)C1
• InChI: InChI=1S/C26H33Cl2N5O4/c1-26(2)12-16(8-10-37-26)13-29-21-7-6-19(27)23(31-21)18-11-22(30-14-20(18)28)32-24(34)17-5-4-9-33(15-17)25(35)36-3/h6-7,11,14,16-17H,4-5,8-10,12-13,15H2,1-3H3,(H,29,31)(H,30,32,34)/t16?,17-/m0/s1
• InChIKey: DMXUFNQMQURBHR-DJNXLDHESA-N
• XLogP: 5.48
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 67043652) is methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3nc(NCC4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)C1.

What is the InChIKey of methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is DMXUFNQMQURBHR-DJNXLDHESA-N. The full InChI is InChI=1S/C26H33Cl2N5O4/c1-26(2)12-16(8-10-37-26)13-29-21-7-6-19(27)23(31-21)18-11-22(30-14-20(18)28)32-24(34)17-5-4-9-33(15-17)25(35)36-3/h6-7,11,14,16-17H,4-5,8-10,12-13,15H2,1-3H3,(H,29,31)(H,30,32,34)/t16?,17-/m0/s1.

What are the key properties of methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 550.49 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67043652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).