tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate

C36H54N4O3 — CID 59017285

IUPACtert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCOc1ccc(CN2CCCC(C(c3ccccc3)N3CCN(C4(C)CCN(C(=O)OC(C)(C)C)CC4)C[C@@H]3C)C2)cc1
InChIInChI=1S/C36H54N4O3/c1-28-25-39(36(5)18-21-38(22-19-36)34(41)43-35(2,3)4)23-24-40(28)33(30-11-8-7-9-12-30)31-13-10-20-37(27-31)26-29-14-16-32(42-6)17-15-29/h7-9,11-12,14-17,28,31,33H,10,13,18-27H2,1-6H3/t28-,31?,33?/m0/s1
InChIKeyAABXOAZSOQUBHX-DJATXQFWSA-N
MW590.85 g/mol
LogP6.44
Rot. Bonds7

About tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 59017285) has the molecular formula C36H54N4O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID59017285
Molecular FormulaC36H54N4O3
Molecular Weight590.85 g/mol
Exact Mass590.42
IUPAC Nametert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCOc1ccc(CN2CCCC(C(c3ccccc3)N3CCN(C4(C)CCN(C(=O)OC(C)(C)C)CC4)C[C@@H]3C)C2)cc1
InChIInChI=1S/C36H54N4O3/c1-28-25-39(36(5)18-21-38(22-19-36)34(41)43-35(2,3)4)23-24-40(28)33(30-11-8-7-9-12-30)31-13-10-20-37(27-31)26-29-14-16-32(42-6)17-15-29/h7-9,11-12,14-17,28,31,33H,10,13,18-27H2,1-6H3/t28-,31?,33?/m0/s1
InChIKeyAABXOAZSOQUBHX-DJATXQFWSA-N
XLogP6.44
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 58723510
tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 142174887
(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine
CID 58614618
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10460909
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
(4,4-difluoropiperidin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 163357915
benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 11599191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate (CID 59017285) is tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate is COc1ccc(CN2CCCC(C(c3ccccc3)N3CCN(C4(C)CCN(C(=O)OC(C)(C)C)CC4)C[C@@H]3C)C2)cc1.
What is the InChIKey of tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is AABXOAZSOQUBHX-DJATXQFWSA-N. The full InChI is InChI=1S/C36H54N4O3/c1-28-25-39(36(5)18-21-38(22-19-36)34(41)43-35(2,3)4)23-24-40(28)33(30-11-8-7-9-12-30)31-13-10-20-37(27-31)26-29-14-16-32(42-6)17-15-29/h7-9,11-12,14-17,28,31,33H,10,13,18-27H2,1-6H3/t28-,31?,33?/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 590.85 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 59017285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).