ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

C26H35NO3 — CID 57034409

IUPACethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CC(=O)N2C(C)C
InChIInChI=1S/C26H35NO3/c1-8-30-24(29)13-18(4)9-10-20-15-26(20,7)19-11-12-22-21(14-19)25(5,6)16-23(28)27(22)17(2)3/h9-14,17,20H,8,15-16H2,1-7H3/t20-,26-/m1/s1
InChIKeyOSGKLYHFDCZPDU-FQRUVTKNSA-N
MW409.57 g/mol
LogP5.45
Rot. Bonds6

About ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (PubChem CID 57034409) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
PubChem CID57034409
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Nameethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CC(=O)N2C(C)C
InChIInChI=1S/C26H35NO3/c1-8-30-24(29)13-18(4)9-10-20-15-26(20,7)19-11-12-22-21(14-19)25(5,6)16-23(28)27(22)17(2)3/h9-14,17,20H,8,15-16H2,1-7H3/t20-,26-/m1/s1
InChIKeyOSGKLYHFDCZPDU-FQRUVTKNSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.45
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'}

Analyze ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[1-(1-methylethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-2-fluoro-2-butenoate
CID 10852120
ethyl (E)-2-fluoro-3-(2-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 22091344
ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 22091346
ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 22091347
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 22091388
ethyl 2-fluoro-3-(2-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 54034766
ethyl 2-fluoro-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 54108510
ethyl 2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 54273299
ethyl 2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 54363682
methyl 6-fluoro-3-methyl-7-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 54454985
ethyl (Z)-2-fluoro-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 59901048
(E)-3-(1-Ethyl-6-isopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-quinolin-8-yl)-2-fluro-but-2-enoic acid ethyl ester
CID 69897280

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (CID 57034409) is ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CC(=O)N2C(C)C.
What is the InChIKey of ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The InChIKey is OSGKLYHFDCZPDU-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H35NO3/c1-8-30-24(29)13-18(4)9-10-20-15-26(20,7)19-11-12-22-21(14-19)25(5,6)16-23(28)27(22)17(2)3/h9-14,17,20H,8,15-16H2,1-7H3/t20-,26-/m1/s1.
What are the key properties of ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate has a molecular weight of 409.57 g/mol, XLogP of 5.45, 6 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-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 57034409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).