tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate

C33H36N6O5 — CID 170632881

IUPACtert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(c2cnccn2)C[C@H]1c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C33H36N6O5/c1-20-16-28(42-5)25(24-11-15-39(29(20)24)32(41)43-33(2,3)4)19-38-14-10-23(26-18-34-12-13-35-26)17-27(38)21-6-8-22(9-7-21)30-36-31(40)44-37-30/h6-9,11-13,15-16,18,23,27H,10,14,17,19H2,1-5H3,(H,36,37,40)/t23?,27-/m0/s1
InChIKeyLNYLVMJEVZGQKS-JVHFYALYSA-N
MW596.69 g/mol
LogP6.00
Rot. Bonds6

About tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate

tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate (PubChem CID 170632881) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate
PubChem CID170632881
Molecular FormulaC33H36N6O5
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC Nametert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(c2cnccn2)C[C@H]1c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C33H36N6O5/c1-20-16-28(42-5)25(24-11-15-39(29(20)24)32(41)43-33(2,3)4)19-38-14-10-23(26-18-34-12-13-35-26)17-27(38)21-6-8-22(9-7-21)30-36-31(40)44-37-30/h6-9,11-13,15-16,18,23,27H,10,14,17,19H2,1-5H3,(H,36,37,40)/t23?,27-/m0/s1
InChIKeyLNYLVMJEVZGQKS-JVHFYALYSA-N
XLogP6.00
TPSA128.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 170632716
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 4-[[(2S)-4-(cyclopropylmethoxy)-2-(4-ethoxycarbonyl-3-fluorophenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 169049846
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate
CID 176550612
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840232
3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170273368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate (CID 170632881) is tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(c2cnccn2)C[C@H]1c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is LNYLVMJEVZGQKS-JVHFYALYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-20-16-28(42-5)25(24-11-15-39(29(20)24)32(41)43-33(2,3)4)19-38-14-10-23(26-18-34-12-13-35-26)17-27(38)21-6-8-22(9-7-21)30-36-31(40)44-37-30/h6-9,11-13,15-16,18,23,27H,10,14,17,19H2,1-5H3,(H,36,37,40)/t23?,27-/m0/s1.
What are the key properties of tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 596.69 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 170632881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).