(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C30H31N3O2S — CID 42432820

IUPAC(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1ccc2ncccc2c1
InChIInChI=1S/C30H31N3O2S/c1-32(22-24-8-12-29-25(20-24)4-2-16-31-29)21-23-6-9-26(10-7-23)35-27-14-17-33(18-15-27)30(34)13-11-28-5-3-19-36-28/h2-13,16,19-20,27H,14-15,17-18,21-22H2,1H3/b13-11+
InChIKeyIADCWLLZVQYFNW-ACCUITESSA-N
MW497.66 g/mol
LogP6.01
Rot. Bonds8

About (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 42432820) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID42432820
Molecular FormulaC30H31N3O2S
Molecular Weight497.66 g/mol
Exact Mass497.21
IUPAC Name(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1ccc2ncccc2c1
InChIInChI=1S/C30H31N3O2S/c1-32(22-24-8-12-29-25(20-24)4-2-16-31-29)21-23-6-9-26(10-7-23)35-27-14-17-33(18-15-27)30(34)13-11-28-5-3-19-36-28/h2-13,16,19-20,27H,14-15,17-18,21-22H2,1H3/b13-11+
InChIKeyIADCWLLZVQYFNW-ACCUITESSA-N
XLogP6.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 28810588
1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74801065
[(2R)-1-methylpiperidin-2-yl]-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
CID 26334496
4-[[methyl(quinolin-6-ylmethyl)amino]methyl]aniline
CID 43458332
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136713
(E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42164508
N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 26362853
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 126467188
1-(4-methylpiperidin-1-yl)-2-quinolin-6-yloxyethanone
CID 112978586
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 26345083
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]quinoline-6-carboxamide
CID 118063587

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 42432820) is (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1ccc2ncccc2c1.
What is the InChIKey of (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is IADCWLLZVQYFNW-ACCUITESSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-32(22-24-8-12-29-25(20-24)4-2-16-31-29)21-23-6-9-26(10-7-23)35-27-14-17-33(18-15-27)30(34)13-11-28-5-3-19-36-28/h2-13,16,19-20,27H,14-15,17-18,21-22H2,1H3/b13-11+.
What are the key properties of (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 497.66 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 42432820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).