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

C28H38N4O4 — CID 170233896

IUPAC4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate
SMILESCC(N[C@H]1CCCc2cccnc21)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N4O4/c1-20(30-23-14-8-12-22-13-9-15-29-25(22)23)24-18-31(16-17-32(24)27(34)36-28(2,3)4)26(33)35-19-21-10-6-5-7-11-21/h5-7,9-11,13,15,20,23-24,30H,8,12,14,16-19H2,1-4H3/t20?,23-,24?/m0/s1
InChIKeyAHEDSOAVEHKBGK-GWHCDVRWSA-N
MW494.64 g/mol
LogP4.70
Rot. Bonds5

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

4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate (PubChem CID 170233896) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate
PubChem CID170233896
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate
SMILESCC(N[C@H]1CCCc2cccnc21)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N4O4/c1-20(30-23-14-8-12-22-13-9-15-29-25(22)23)24-18-31(16-17-32(24)27(34)36-28(2,3)4)26(33)35-19-21-10-6-5-7-11-21/h5-7,9-11,13,15,20,23-24,30H,8,12,14,16-19H2,1-4H3/t20?,23-,24?/m0/s1
InChIKeyAHEDSOAVEHKBGK-GWHCDVRWSA-N
XLogP4.70
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 155767233
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
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
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
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
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate
CID 86757593
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767286
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 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) is 4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate is CC(N[C@H]1CCCc2cccnc21)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate?
The InChIKey is AHEDSOAVEHKBGK-GWHCDVRWSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-20(30-23-14-8-12-22-13-9-15-29-25(22)23)24-18-31(16-17-32(24)27(34)36-28(2,3)4)26(33)35-19-21-10-6-5-7-11-21/h5-7,9-11,13,15,20,23-24,30H,8,12,14,16-19H2,1-4H3/t20?,23-,24?/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate has a molecular weight of 494.64 g/mol, XLogP of 4.70, 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-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 170233896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).