5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C26H26N2O3 — CID 20789753

IUPAC5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C26H26N2O3/c1-27(2)20-10-7-17(8-11-20)9-12-23(29)22-16-19-15-18-5-3-13-28-14-4-6-21(24(18)28)25(19)31-26(22)30/h7-12,15-16H,3-6,13-14H2,1-2H3/b12-9+
InChIKeyHXLRFXCETVKVAY-FMIVXFBMSA-N
MW414.51 g/mol
LogP4.45
Rot. Bonds4

About 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 20789753) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID20789753
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C26H26N2O3/c1-27(2)20-10-7-17(8-11-20)9-12-23(29)22-16-19-15-18-5-3-13-28-14-4-6-21(24(18)28)25(19)31-26(22)30/h7-12,15-16H,3-6,13-14H2,1-2H3/b12-9+
InChIKeyHXLRFXCETVKVAY-FMIVXFBMSA-N
XLogP4.45
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 15702303
N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide
CID 122233950
(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59911658
5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 122233952
1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione
CID 14613687
5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87649566
5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 72545406
N-(3,4-dimethylphenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135724
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 57336670
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 4160449
3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59257651
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 20789753) is 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CN(C)c1ccc(/C=C/C(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1.
What is the InChIKey of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is HXLRFXCETVKVAY-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-27(2)20-10-7-17(8-11-20)9-12-23(29)22-16-19-15-18-5-3-13-28-14-4-6-21(24(18)28)25(19)31-26(22)30/h7-12,15-16H,3-6,13-14H2,1-2H3/b12-9+.
What are the key properties of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 414.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 20789753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).