tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide

C28H32ClN3O5 — CID 158043331

About tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide

tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide (PubChem CID 158043331) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide.

Molecular Properties

• Compound Name: tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide
• PubChem CID: 158043331
• Molecular Formula: C28H32ClN3O5
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.20
• IUPAC Name: tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide
• SMILES: COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(C)cc(-c3ccnc(Cl)c3C)c2)c1C.O=C=O
• InChI: InChI=1S/C27H32ClN3O3.CO2/c1-16-11-20(22-9-10-29-25(28)18(22)3)13-21(12-16)31(26(32)34-27(5,6)7)15-23-19(4)24(33-8)17(2)14-30-23;2-1-3/h9-14H,15H2,1-8H3
• InChIKey: FIPQBIIOJVJHMU-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 98.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide?

The IUPAC name of tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide (CID 158043331) is tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide.

What is the SMILES notation for tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide?

The canonical SMILES for tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide is COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(C)cc(-c3ccnc(Cl)c3C)c2)c1C.O=C=O.

What is the InChIKey of tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide?

The InChIKey is FIPQBIIOJVJHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3.CO2/c1-16-11-20(22-9-10-29-25(28)18(22)3)13-21(12-16)31(26(32)34-27(5,6)7)15-23-19(4)24(33-8)17(2)14-30-23;2-1-3/h9-14H,15H2,1-8H3;.

What are the key properties of tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide?

tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide has a molecular weight of 526.03 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide is sourced from PubChem (CID 158043331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).