(2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid

C32H41N5O5 — CID 90102136

About (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid

(2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid (PubChem CID 90102136) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid
• PubChem CID: 90102136
• Molecular Formula: C32H41N5O5
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.31
• IUPAC Name: (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid
• SMILES: CCN(c1cc(-c2ccc(OC)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1C[C@@H](C)N(C(=O)O)[C@H](C)C1
• InChI: InChI=1S/C32H41N5O5/c1-8-36(25-12-20(4)37(32(40)41)21(5)13-25)28-15-24(23-9-10-29(42-7)33-16-23)14-26(22(28)6)30(38)34-17-27-18(2)11-19(3)35-31(27)39/h9-11,14-16,20-21,25H,8,12-13,17H2,1-7H3,(H,34,38)(H,35,39)(H,40,41)/t20-,21-/m1/s1
• InChIKey: ZQRCSQVUXFUWNO-NHCUHLMSSA-N
• XLogP: 5.05
• TPSA: 127.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid?

The IUPAC name of (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid (CID 90102136) is (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid.

What is the SMILES notation for (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid?

The canonical SMILES for (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid is CCN(c1cc(-c2ccc(OC)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1C[C@@H](C)N(C(=O)O)[C@H](C)C1.

What is the InChIKey of (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid?

The InChIKey is ZQRCSQVUXFUWNO-NHCUHLMSSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-8-36(25-12-20(4)37(32(40)41)21(5)13-25)28-15-24(23-9-10-29(42-7)33-16-23)14-26(22(28)6)30(38)34-17-27-18(2)11-19(3)35-31(27)39/h9-11,14-16,20-21,25H,8,12-13,17H2,1-7H3,(H,34,38)(H,35,39)(H,40,41)/t20-,21-/m1/s1.

What are the key properties of (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid?

(2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid has a molecular weight of 575.71 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 90102136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).