(8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C25H26N4O4 — CID 11958394

IUPAC(8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O
InChIInChI=1S/C25H26N4O4/c1-2-3-12-22(30)29-16-25(15-21(29)23(26)31)14-20(28-33-25)18-10-7-11-19(13-18)27-24(32)17-8-5-4-6-9-17/h3-13,21H,2,14-16H2,1H3,(H2,26,31)(H,27,32)/b12-3+/t21-,25?/m1/s1
InChIKeyVWPKVRXVQKEOGN-FPJOZNCGSA-N
MW446.51 g/mol
LogP2.85
Rot. Bonds6

About (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 11958394) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID11958394
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O
InChIInChI=1S/C25H26N4O4/c1-2-3-12-22(30)29-16-25(15-21(29)23(26)31)14-20(28-33-25)18-10-7-11-19(13-18)27-24(32)17-8-5-4-6-9-17/h3-13,21H,2,14-16H2,1H3,(H2,26,31)(H,27,32)/b12-3+/t21-,25?/m1/s1
InChIKeyVWPKVRXVQKEOGN-FPJOZNCGSA-N
XLogP2.85
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 11958394) is (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O.
What is the InChIKey of (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is VWPKVRXVQKEOGN-FPJOZNCGSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-3-12-22(30)29-16-25(15-21(29)23(26)31)14-20(28-33-25)18-10-7-11-19(13-18)27-24(32)17-8-5-4-6-9-17/h3-13,21H,2,14-16H2,1H3,(H2,26,31)(H,27,32)/b12-3+/t21-,25?/m1/s1.
What are the key properties of (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-(3-benzamidophenyl)-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 11958394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).