8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

C41H49N5O6 — CID 155767247

IUPAC8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1CN(CCCCN1C(=O)c3ccccc3C1=O)[C@H]1CCCc3cccnc31)N2C(=O)OCc1ccccc1
InChIInChI=1S/C41H49N5O6/c1-41(2,3)52-39(49)45-25-30-20-21-33(46(30)40(50)51-27-28-13-5-4-6-14-28)35(45)26-43(34-19-11-15-29-16-12-22-42-36(29)34)23-9-10-24-44-37(47)31-17-7-8-18-32(31)38(44)48/h4-8,12-14,16-18,22,30,33-35H,9-11,15,19-21,23-27H2,1-3H3/t30-,33+,34-,35?/m0/s1
InChIKeyWWMYIFJYMTXDNZ-RQGZNCALSA-N
MW707.87 g/mol
LogP6.63
Rot. Bonds10

About 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (PubChem CID 155767247) has the molecular formula C41H49N5O6 and a molecular weight of 707.87 g/mol. Its IUPAC name is 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
PubChem CID155767247
Molecular FormulaC41H49N5O6
Molecular Weight707.87 g/mol
Exact Mass707.37
IUPAC Name8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1CN(CCCCN1C(=O)c3ccccc3C1=O)[C@H]1CCCc3cccnc31)N2C(=O)OCc1ccccc1
InChIInChI=1S/C41H49N5O6/c1-41(2,3)52-39(49)45-25-30-20-21-33(46(30)40(50)51-27-28-13-5-4-6-14-28)35(45)26-43(34-19-11-15-29-16-12-22-42-36(29)34)23-9-10-24-44-37(47)31-17-7-8-18-32(31)38(44)48/h4-8,12-14,16-18,22,30,33-35H,9-11,15,19-21,23-27H2,1-3H3/t30-,33+,34-,35?/m0/s1
InChIKeyWWMYIFJYMTXDNZ-RQGZNCALSA-N
XLogP6.63
TPSA112.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
CID 170233875
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-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767293
2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
CID 69178712
benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 77439339
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 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 59176447
4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 155767233
tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
CID 69178441
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
3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 176778283

Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (CID 155767247) is 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1CN(CCCCN1C(=O)c3ccccc3C1=O)[C@H]1CCCc3cccnc31)N2C(=O)OCc1ccccc1.
What is the InChIKey of 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The InChIKey is WWMYIFJYMTXDNZ-RQGZNCALSA-N. The full InChI is InChI=1S/C41H49N5O6/c1-41(2,3)52-39(49)45-25-30-20-21-33(46(30)40(50)51-27-28-13-5-4-6-14-28)35(45)26-43(34-19-11-15-29-16-12-22-42-36(29)34)23-9-10-24-44-37(47)31-17-7-8-18-32(31)38(44)48/h4-8,12-14,16-18,22,30,33-35H,9-11,15,19-21,23-27H2,1-3H3/t30-,33+,34-,35?/m0/s1.
What are the key properties of 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate has a molecular weight of 707.87 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is sourced from PubChem (CID 155767247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).