(3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

C26H25N3O4 — CID 41066513

About (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

(3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 41066513) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

• Compound Name: (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
• PubChem CID: 41066513
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
• SMILES: CCC1=C[C@](C)(CC)N2C(=O)[C@@]3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cc(C)cc1c32
• InChI: InChI=1S/C26H25N3O4/c1-6-15-11-25(5,7-2)29-21-16(15)8-13(3)9-17(21)26(24(29)31)18(12-27)22(28)33-19-10-14(4)32-23(30)20(19)26/h8-11H,6-7,28H2,1-5H3/t25-,26+/m0/s1
• InChIKey: BAULIXJSKKJMDG-IZZNHLLZSA-N
• XLogP: 3.95
• TPSA: 109.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

The IUPAC name of (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 41066513) is (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

What is the SMILES notation for (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

The canonical SMILES for (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is CCC1=C[C@](C)(CC)N2C(=O)[C@@]3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cc(C)cc1c32.

What is the InChIKey of (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

The InChIKey is BAULIXJSKKJMDG-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-6-15-11-25(5,7-2)29-21-16(15)8-13(3)9-17(21)26(24(29)31)18(12-27)22(28)33-19-10-14(4)32-23(30)20(19)26/h8-11H,6-7,28H2,1-5H3/t25-,26+/m0/s1.

What are the key properties of (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

(3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 443.50 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 41066513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).