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

IUPACtert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide
SMILESCOc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(C)cc(-c3ccnc(Cl)c3C)c2)c1C.O=C=O
InChIInChI=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;
InChIKeyFIPQBIIOJVJHMU-UHFFFAOYSA-N
MW526.03 g/mol
LogP6.40
Rot. Bonds5

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 Nametert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide
PubChem CID158043331
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Nametert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide
SMILESCOc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(C)cc(-c3ccnc(Cl)c3C)c2)c1C.O=C=O
InChIInChI=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;
InChIKeyFIPQBIIOJVJHMU-UHFFFAOYSA-N
XLogP6.40
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).