ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate

C25H29N3O4 — CID 1266467

About ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate

ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate (PubChem CID 1266467) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate
• PubChem CID: 1266467
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(cc(CC)cc32)[C@H](C)CC1(C)C
• InChI: InChI=1S/C25H29N3O4/c1-7-15-9-16-13(3)11-24(5,6)28-20(16)17(10-15)25(23(28)30)18(12-26)21(27)32-14(4)19(25)22(29)31-8-2/h9-10,13H,7-8,11,27H2,1-6H3/t13-,25+/m1/s1
• InChIKey: GXAYMENDUWHSED-SHZVTRLKSA-N
• XLogP: 3.68
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate?

The IUPAC name of ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate (CID 1266467) is ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate.

What is the SMILES notation for ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate?

The canonical SMILES for ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(cc(CC)cc32)[C@H](C)CC1(C)C.

What is the InChIKey of ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate?

The InChIKey is GXAYMENDUWHSED-SHZVTRLKSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-7-15-9-16-13(3)11-24(5,6)28-20(16)17(10-15)25(23(28)30)18(12-26)21(27)32-14(4)19(25)22(29)31-8-2/h9-10,13H,7-8,11,27H2,1-6H3/t13-,25+/m1/s1.

What are the key properties of ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate?

ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 1266467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).