ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

C27H36N4O6 — CID 136821628

About ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 136821628) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 136821628
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC12CCC(C(C(=O)[O-])C1=O)C2(C)C.CCOC(=O)Nc1ccc(NCc2ccc(OC)cc2)[nH+]c1N
• InChI: InChI=1S/C16H20N4O3.C11H16O3/c1-3-23-16(21)19-13-8-9-14(20-15(13)17)18-10-11-4-6-12(22-2)7-5-11;1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h4-9H,3,10H2,1-2H3,(H,19,21)(H3,17,18,20);6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: LQGXDYRMRJEOAD-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 156.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 136821628) is ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is CC12CCC(C(C(=O)[O-])C1=O)C2(C)C.CCOC(=O)Nc1ccc(NCc2ccc(OC)cc2)[nH+]c1N.

What is the InChIKey of ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is LQGXDYRMRJEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C11H16O3/c1-3-23-16(21)19-13-8-9-14(20-15(13)17)18-10-11-4-6-12(22-2)7-5-11;1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h4-9H,3,10H2,1-2H3,(H,19,21)(H3,17,18,20);6-7H,4-5H2,1-3H3,(H,13,14).

What are the key properties of ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?

ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 136821628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).