2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C36H47N3O3 — CID 159270545

IUPAC2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1cc(-c2cccc(N3CCN(C)CC3)c2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCOCC1
InChIInChI=1S/C36H47N3O3/c1-6-39(30-12-18-42-19-13-30)34-24-29(28-8-7-9-31(22-28)38-16-14-37(5)15-17-38)23-33(27(34)4)35(40)11-10-32-26(3)20-25(2)21-36(32)41/h7-9,20,22-24,30H,6,10-19,21H2,1-5H3
InChIKeyITXRQMXYBFUAPJ-UHFFFAOYSA-N
MW569.79 g/mol
LogP6.62
Rot. Bonds9

About 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 159270545) has the molecular formula C36H47N3O3 and a molecular weight of 569.79 g/mol. Its IUPAC name is 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID159270545
Molecular FormulaC36H47N3O3
Molecular Weight569.79 g/mol
Exact Mass569.36
IUPAC Name2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1cc(-c2cccc(N3CCN(C)CC3)c2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCOCC1
InChIInChI=1S/C36H47N3O3/c1-6-39(30-12-18-42-19-13-30)34-24-29(28-8-7-9-31(22-28)38-16-14-37(5)15-17-38)23-33(27(34)4)35(40)11-10-32-26(3)20-25(2)21-36(32)41/h7-9,20,22-24,30H,6,10-19,21H2,1-5H3
InChIKeyITXRQMXYBFUAPJ-UHFFFAOYSA-N
XLogP6.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 158980637
bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)
CID 160654423
2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 149442263
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide
CID 175906976
N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 135180501
methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 155165037
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 135179319
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 118797746
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]benzamide
CID 90143771
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 176525168
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 159270545) is 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1cc(-c2cccc(N3CCN(C)CC3)c2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCOCC1.
What is the InChIKey of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ITXRQMXYBFUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O3/c1-6-39(30-12-18-42-19-13-30)34-24-29(28-8-7-9-31(22-28)38-16-14-37(5)15-17-38)23-33(27(34)4)35(40)11-10-32-26(3)20-25(2)21-36(32)41/h7-9,20,22-24,30H,6,10-19,21H2,1-5H3.
What are the key properties of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 569.79 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 159270545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).