tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

C29H48N4O2 — CID 142174887

IUPACtert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C)CCN1[C@H](c1ccccc1)C1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C29H48N4O2/c1-23-22-30(6)20-21-33(23)26(24-10-8-7-9-11-24)25-12-16-32(17-13-25)29(5)14-18-31(19-15-29)27(34)35-28(2,3)4/h7-11,23,25-26H,12-22H2,1-6H3/t23-,26+/m0/s1
InChIKeyGCGUVUDEHOOQRV-JYFHCDHNSA-N
MW484.73 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 142174887) has the molecular formula C29H48N4O2 and a molecular weight of 484.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID142174887
Molecular FormulaC29H48N4O2
Molecular Weight484.73 g/mol
Exact Mass484.38
IUPAC Nametert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C)CCN1[C@H](c1ccccc1)C1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C29H48N4O2/c1-23-22-30(6)20-21-33(23)26(24-10-8-7-9-11-24)25-12-16-32(17-13-25)29(5)14-18-31(19-15-29)27(34)35-28(2,3)4/h7-11,23,25-26H,12-22H2,1-6H3/t23-,26+/m0/s1
InChIKeyGCGUVUDEHOOQRV-JYFHCDHNSA-N
XLogP4.87
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 59017285
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-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate
CID 156640509
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 122408954
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10413811
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 142174887) is tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is C[C@H]1CN(C)CCN1[C@H](c1ccccc1)C1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is GCGUVUDEHOOQRV-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H48N4O2/c1-23-22-30(6)20-21-33(23)26(24-10-8-7-9-11-24)25-12-16-32(17-13-25)29(5)14-18-31(19-15-29)27(34)35-28(2,3)4/h7-11,23,25-26H,12-22H2,1-6H3/t23-,26+/m0/s1.
What are the key properties of tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 484.73 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 142174887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).