[(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate

C27H28N2O5 — CID 163079392

About [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate

[(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate (PubChem CID 163079392) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 163079392
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@]1(C)CCC[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3ccc(=O)oc3cc1O2
• InChI: InChI=1S/C27H28N2O5/c1-4-16(2)25(31)34-26(3)11-5-6-20(18-7-9-23(28)29-15-18)27(26)14-19-12-17-8-10-24(30)32-21(17)13-22(19)33-27/h4,7-10,12-13,15,20H,5-6,11,14H2,1-3H3,(H2,28,29)/b16-4+/t20-,26-,27+/m0/s1
• InChIKey: NSLGRCVBXGEWIB-UKKKGYNPSA-N
• XLogP: 4.68
• TPSA: 104.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate (CID 163079392) is [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@]1(C)CCC[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3ccc(=O)oc3cc1O2.

What is the InChIKey of [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate?

The InChIKey is NSLGRCVBXGEWIB-UKKKGYNPSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-16(2)25(31)34-26(3)11-5-6-20(18-7-9-23(28)29-15-18)27(26)14-19-12-17-8-10-24(30)32-21(17)13-22(19)33-27/h4,7-10,12-13,15,20H,5-6,11,14H2,1-3H3,(H2,28,29)/b16-4+/t20-,26-,27+/m0/s1.

What are the key properties of [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate?

[(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate has a molecular weight of 460.53 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,2R,3'S)-3'-(6-amino-3-pyridinyl)-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,2'-cyclohexane]-1'-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163079392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).