(8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C24H28N4O4 — CID 16681881

IUPAC(8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O
InChIInChI=1S/C24H28N4O4/c1-4-6-7-11-21(29)28-15-24(14-20(28)22(25)30)13-19(27-32-24)17-9-8-10-18(12-17)26-23(31)16(3)5-2/h4-12,20H,13-15H2,1-3H3,(H2,25,30)(H,26,31)/b6-4-,11-7+,16-5-/t20-,24?/m0/s1
InChIKeyHDEZDYWBJBSWFK-WNBZHJPXSA-N
MW436.51 g/mol
LogP2.67
Rot. Bonds6

About (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681881) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681881
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O
InChIInChI=1S/C24H28N4O4/c1-4-6-7-11-21(29)28-15-24(14-20(28)22(25)30)13-19(27-32-24)17-9-8-10-18(12-17)26-23(31)16(3)5-2/h4-12,20H,13-15H2,1-3H3,(H2,25,30)(H,26,31)/b6-4-,11-7+,16-5-/t20-,24?/m0/s1
InChIKeyHDEZDYWBJBSWFK-WNBZHJPXSA-N
XLogP2.67
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681905
(8S)-7-[(E)-2-methylbut-2-enoyl]-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681884
(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681934
(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681834
7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 73319560
(8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16745483
7-hexanoyl-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 73307419
(8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681897
(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16745479
(8R)-7-[2-(4-nitrophenyl)acetyl]-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16682060
(8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681941
(8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681959

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681881) is (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O.
What is the InChIKey of (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is HDEZDYWBJBSWFK-WNBZHJPXSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-4-6-7-11-21(29)28-15-24(14-20(28)22(25)30)13-19(27-32-24)17-9-8-10-18(12-17)26-23(31)16(3)5-2/h4-12,20H,13-15H2,1-3H3,(H2,25,30)(H,26,31)/b6-4-,11-7+,16-5-/t20-,24?/m0/s1.
What are the key properties of (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).