[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C30H34N4O2S — CID 26345145

IUPAC[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC[C@@H]2CCOc2cccc(CN(C)Cc3cccc4cccnc34)c2)cs1
InChIInChI=1S/C30H34N4O2S/c1-22-32-28(21-37-22)30(35)34-16-4-3-12-26(34)14-17-36-27-13-5-8-23(18-27)19-33(2)20-25-10-6-9-24-11-7-15-31-29(24)25/h5-11,13,15,18,21,26H,3-4,12,14,16-17,19-20H2,1-2H3/t26-/m1/s1
InChIKeyRLBMLHWQAYNIRC-AREMUKBSSA-N
MW514.70 g/mol
LogP6.10
Rot. Bonds9

About [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 26345145) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID26345145
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Name[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC[C@@H]2CCOc2cccc(CN(C)Cc3cccc4cccnc34)c2)cs1
InChIInChI=1S/C30H34N4O2S/c1-22-32-28(21-37-22)30(35)34-16-4-3-12-26(34)14-17-36-27-13-5-8-23(18-27)19-33(2)20-25-10-6-9-24-11-7-15-31-29(24)25/h5-11,13,15,18,21,26H,3-4,12,14,16-17,19-20H2,1-2H3/t26-/m1/s1
InChIKeyRLBMLHWQAYNIRC-AREMUKBSSA-N
XLogP6.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 26359115
furan-3-yl-[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]methanone
CID 26278428
1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45191112
(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
CID 42544553
1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
CID 45238800
(2-methyl-1,3-thiazol-4-yl)-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 70724327
[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 42499749
[2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 45230722
3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56820329
1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 79553449
1-(2-benzylpyrrolidin-1-yl)-2-quinolin-8-ylethanone
CID 51338069

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 26345145) is [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCC[C@@H]2CCOc2cccc(CN(C)Cc3cccc4cccnc34)c2)cs1.
What is the InChIKey of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is RLBMLHWQAYNIRC-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-22-32-28(21-37-22)30(35)34-16-4-3-12-26(34)14-17-36-27-13-5-8-23(18-27)19-33(2)20-25-10-6-9-24-11-7-15-31-29(24)25/h5-11,13,15,18,21,26H,3-4,12,14,16-17,19-20H2,1-2H3/t26-/m1/s1.
What are the key properties of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 514.70 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 26345145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).