[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone

C26H39N5O3 — CID 29210246

IUPAC[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
SMILESCN(Cc1cccc(OCCN2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1)Cc1ncc[nH]1
InChIInChI=1S/C26H39N5O3/c1-26(2)18-22(7-15-34-26)25(32)31-12-10-30(11-13-31)14-16-33-23-6-4-5-21(17-23)19-29(3)20-24-27-8-9-28-24/h4-6,8-9,17,22H,7,10-16,18-20H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyOOAQPBJAZHQPTD-QFIPXVFZSA-N
MW469.63 g/mol
LogP2.77
Rot. Bonds9

About [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone

[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone (PubChem CID 29210246) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
PubChem CID29210246
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
SMILESCN(Cc1cccc(OCCN2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1)Cc1ncc[nH]1
InChIInChI=1S/C26H39N5O3/c1-26(2)18-22(7-15-34-26)25(32)31-12-10-30(11-13-31)14-16-33-23-6-4-5-21(17-23)19-29(3)20-24-27-8-9-28-24/h4-6,8-9,17,22H,7,10-16,18-20H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyOOAQPBJAZHQPTD-QFIPXVFZSA-N
XLogP2.77
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 45227693
[(2R)-1-methylpiperidin-2-yl]-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
CID 26334496
[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 126463692
(5R)-5-[[[3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26350854
[(4R)-2,2-dimethyloxan-4-yl]-[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42451966
5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 45241227
5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 45169389
1-[4-[2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 68857180
5-[[methyl-[[3-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 45243902
3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 45186412
5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 74498971
(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26321255

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone (CID 29210246) is [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone is CN(Cc1cccc(OCCN2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1)Cc1ncc[nH]1.
What is the InChIKey of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone?
The InChIKey is OOAQPBJAZHQPTD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-26(2)18-22(7-15-34-26)25(32)31-12-10-30(11-13-31)14-16-33-23-6-4-5-21(17-23)19-29(3)20-24-27-8-9-28-24/h4-6,8-9,17,22H,7,10-16,18-20H2,1-3H3,(H,27,28)/t22-/m0/s1.
What are the key properties of [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone?
[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone has a molecular weight of 469.63 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 29210246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).