4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate

C27H36N4O4 — CID 155767233

IUPAC4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1CN[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)31-16-15-30(25(32)34-19-20-9-5-4-6-10-20)18-22(31)17-29-23-13-7-11-21-12-8-14-28-24(21)23/h4-6,8-10,12,14,22-23,29H,7,11,13,15-19H2,1-3H3/t22?,23-/m0/s1
InChIKeyQDWUYYTZNOCLAJ-WCSIJFPASA-N
MW480.61 g/mol
LogP4.31
Rot. Bonds5

About 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 155767233) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
PubChem CID155767233
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1CN[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)31-16-15-30(25(32)34-19-20-9-5-4-6-10-20)18-22(31)17-29-23-13-7-11-21-12-8-14-28-24(21)23/h4-6,8-10,12,14,22-23,29H,7,11,13,15-19H2,1-3H3/t22?,23-/m0/s1
InChIKeyQDWUYYTZNOCLAJ-WCSIJFPASA-N
XLogP4.31
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate
CID 170233896
tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767286
benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
CID 59176433
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695968
tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153453199
tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175081886
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate (CID 155767233) is 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1CN[C@H]1CCCc2cccnc21.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The InChIKey is QDWUYYTZNOCLAJ-WCSIJFPASA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)31-16-15-30(25(32)34-19-20-9-5-4-6-10-20)18-22(31)17-29-23-13-7-11-21-12-8-14-28-24(21)23/h4-6,8-10,12,14,22-23,29H,7,11,13,15-19H2,1-3H3/t22?,23-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 480.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 155767233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).