ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate

C23H27N3O3 — CID 142680522

IUPACethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate
SMILESCCOC(=O)C=CC=CCC(C(=O)Nc1ccncc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C23H27N3O3/c1-4-29-22(27)9-7-5-6-8-21(18-10-12-20(13-11-18)26(2)3)23(28)25-19-14-16-24-17-15-19/h5-7,9-17,21H,4,8H2,1-3H3,(H,24,25,28)
InChIKeyXRRMZAXXRSVPRW-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.94
Rot. Bonds9

About ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate

ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate (PubChem CID 142680522) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate
PubChem CID142680522
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate
SMILESCCOC(=O)C=CC=CCC(C(=O)Nc1ccncc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C23H27N3O3/c1-4-29-22(27)9-7-5-6-8-21(18-10-12-20(13-11-18)26(2)3)23(28)25-19-14-16-24-17-15-19/h5-7,9-17,21H,4,8H2,1-3H3,(H,24,25,28)
InChIKeyXRRMZAXXRSVPRW-UHFFFAOYSA-N
XLogP3.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate
CID 142680546
(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid
CID 142680485
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618235
ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
CID 118703143
(2S)-N-[4-(dimethylamino)phenyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 25019148
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
CID 115377623
(2S,3S)-2-amino-3-methyl-N-pyridin-4-ylpentanamide
CID 61148096
ethyl hepta-2,4-dienoate
CID 54483010
(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid
CID 142680491
(2R)-2-amino-N-pyridin-4-ylpropanamide
CID 78972247
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate?
The IUPAC name of ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate (CID 142680522) is ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate.
What is the SMILES notation for ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate?
The canonical SMILES for ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate is CCOC(=O)C=CC=CCC(C(=O)Nc1ccncc1)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate?
The InChIKey is XRRMZAXXRSVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-29-22(27)9-7-5-6-8-21(18-10-12-20(13-11-18)26(2)3)23(28)25-19-14-16-24-17-15-19/h5-7,9-17,21H,4,8H2,1-3H3,(H,24,25,28).
What are the key properties of ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate?
ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate has a molecular weight of 393.49 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate is sourced from PubChem (CID 142680522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).