[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone

C26H27N3O4 — CID 154437051

IUPAC[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone
SMILESCCOc1cccc2cc(C(=O)N3CCC4(CC3)Oc3ccccc3/C(=N\C)C4=CN)oc12
InChIInChI=1S/C26H27N3O4/c1-3-31-21-10-6-7-17-15-22(32-24(17)21)25(30)29-13-11-26(12-14-29)19(16-27)23(28-2)18-8-4-5-9-20(18)33-26/h4-10,15-16H,3,11-14,27H2,1-2H3/b19-16?,28-23+
InChIKeySAXCWESZQQDIAL-KAPLVYJKSA-N
MW445.52 g/mol
LogP4.16
Rot. Bonds3

About [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone

[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone (PubChem CID 154437051) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone
PubChem CID154437051
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone
SMILESCCOc1cccc2cc(C(=O)N3CCC4(CC3)Oc3ccccc3/C(=N\C)C4=CN)oc12
InChIInChI=1S/C26H27N3O4/c1-3-31-21-10-6-7-17-15-22(32-24(17)21)25(30)29-13-11-26(12-14-29)19(16-27)23(28-2)18-8-4-5-9-20(18)33-26/h4-10,15-16H,3,11-14,27H2,1-2H3/b19-16?,28-23+
InChIKeySAXCWESZQQDIAL-KAPLVYJKSA-N
XLogP4.16
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone (CID 154437051) is [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone is CCOc1cccc2cc(C(=O)N3CCC4(CC3)Oc3ccccc3/C(=N\C)C4=CN)oc12.
What is the InChIKey of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?
The InChIKey is SAXCWESZQQDIAL-KAPLVYJKSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-31-21-10-6-7-17-15-22(32-24(17)21)25(30)29-13-11-26(12-14-29)19(16-27)23(28-2)18-8-4-5-9-20(18)33-26/h4-10,15-16H,3,11-14,27H2,1-2H3/b19-16?,28-23+.
What are the key properties of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?
[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone has a molecular weight of 445.52 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 154437051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).