ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

C25H33NO3 — CID 57275797

IUPACethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1ccc2c(c1)N(C(C)=O)CCC2(C)C
InChIInChI=1S/C25H33NO3/c1-7-29-23(28)14-17(2)8-9-20-16-25(20,6)19-10-11-21-22(15-19)26(18(3)27)13-12-24(21,4)5/h8-11,14-15,20H,7,12-13,16H2,1-6H3/t20-,25-/m1/s1
InChIKeyRNWMZKVKWPXCCI-CJFMBICVSA-N
MW395.54 g/mol
LogP5.06
Rot. Bonds5

About ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (PubChem CID 57275797) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
PubChem CID57275797
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nameethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1ccc2c(c1)N(C(C)=O)CCC2(C)C
InChIInChI=1S/C25H33NO3/c1-7-29-23(28)14-17(2)8-9-20-16-25(20,6)19-10-11-21-22(15-19)26(18(3)27)13-12-24(21,4)5/h8-11,14-15,20H,7,12-13,16H2,1-6H3/t20-,25-/m1/s1
InChIKeyRNWMZKVKWPXCCI-CJFMBICVSA-N
XLogP5.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (CID 57275797) is ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1ccc2c(c1)N(C(C)=O)CCC2(C)C.
What is the InChIKey of ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The InChIKey is RNWMZKVKWPXCCI-CJFMBICVSA-N. The full InChI is InChI=1S/C25H33NO3/c1-7-29-23(28)14-17(2)8-9-20-16-25(20,6)19-10-11-21-22(15-19)26(18(3)27)13-12-24(21,4)5/h8-11,14-15,20H,7,12-13,16H2,1-6H3/t20-,25-/m1/s1.
What are the key properties of ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate has a molecular weight of 395.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 57275797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).