(2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

C24H31NO3 — CID 54126366

IUPAC(2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=O)N1CCC(C)(C)c2cc(C)c([C@@]3(C)CC3/C=C/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C24H31NO3/c1-15(11-22(27)28)7-8-18-14-24(18,6)19-13-21-20(12-16(19)2)23(4,5)9-10-25(21)17(3)26/h7-8,11-13,18H,9-10,14H2,1-6H3,(H,27,28)/b8-7+,15-11+/t18?,24-/m0/s1
InChIKeyNRFZDQRZGLGFDO-QBHDXUIJSA-N
MW381.52 g/mol
LogP4.89
Rot. Bonds4

About (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 54126366) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
PubChem CID54126366
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=O)N1CCC(C)(C)c2cc(C)c([C@@]3(C)CC3/C=C/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C24H31NO3/c1-15(11-22(27)28)7-8-18-14-24(18,6)19-13-21-20(12-16(19)2)23(4,5)9-10-25(21)17(3)26/h7-8,11-13,18H,9-10,14H2,1-6H3,(H,27,28)/b8-7+,15-11+/t18?,24-/m0/s1
InChIKeyNRFZDQRZGLGFDO-QBHDXUIJSA-N
XLogP4.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-3-methyl-6-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)(propyl)amino)hexa-2,4-dienoic acid
CID 44410404
(2E,4E)-6-((3,5-di-tert-butylphenyl)(propyl)amino)-3-methyl-6-oxohexa-2,4-dienoic acid
CID 44410534
(2E,4E)-6-((6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)(cyclopropylmethyl)amino)-3-methylhexa-2,4-dienoic acid
CID 44410610
(2E,4E)-6-(ethyl(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino)-3-methylhexa-2,4-dienoic acid
CID 44410620
(2E,4E)-3-methyl-6-(propyl(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino)hexa-2,4-dienoic acid
CID 44410623
(2E,4E)-6-(ethyl(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino)-3-methylhexa-2,4-dienoic acid
CID 44410654
(E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
CID 71517677
(E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid
CID 71517678
(E,E,E)-7-[1-(1-Methylethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-3-methyl-octa-2,4,6-trienoic acid
CID 10687534
(2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 15871168
(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
CID 134249191
(2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)deca-2,4,6-trienoic acid
CID 44339328

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (CID 54126366) is (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is CC(=O)N1CCC(C)(C)c2cc(C)c([C@@]3(C)CC3/C=C/C(C)=C/C(=O)O)cc21.
What is the InChIKey of (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is NRFZDQRZGLGFDO-QBHDXUIJSA-N. The full InChI is InChI=1S/C24H31NO3/c1-15(11-22(27)28)7-8-18-14-24(18,6)19-13-21-20(12-16(19)2)23(4,5)9-10-25(21)17(3)26/h7-8,11-13,18H,9-10,14H2,1-6H3,(H,27,28)/b8-7+,15-11+/t18?,24-/m0/s1.
What are the key properties of (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 381.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 54126366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).