tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate

C37H50N2O6 — CID 169209688

IUPACtert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H50N2O6/c1-23-20-24(2)31-28(17-19-39(31)34(42)45-37(9,10)11)29(23)21-27-16-18-38(33(41)44-36(6,7)8)22-30(27)25-12-14-26(15-13-25)32(40)43-35(3,4)5/h12-15,17,19-20,27,30H,16,18,21-22H2,1-11H3/t27-,30-/m0/s1
InChIKeyHNKDZEVVDZTFFH-FIBWVYCGSA-N
MW618.82 g/mol
LogP8.58
Rot. Bonds4

About tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate

tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate (PubChem CID 169209688) has the molecular formula C37H50N2O6 and a molecular weight of 618.82 g/mol. Its IUPAC name is tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
PubChem CID169209688
Molecular FormulaC37H50N2O6
Molecular Weight618.82 g/mol
Exact Mass618.37
IUPAC Nametert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H50N2O6/c1-23-20-24(2)31-28(17-19-39(31)34(42)45-37(9,10)11)29(23)21-27-16-18-38(33(41)44-36(6,7)8)22-30(27)25-12-14-26(15-13-25)32(40)43-35(3,4)5/h12-15,17,19-20,27,30H,16,18,21-22H2,1-11H3/t27-,30-/m0/s1
InChIKeyHNKDZEVVDZTFFH-FIBWVYCGSA-N
XLogP8.58
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate
CID 169209602
trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide
CID 169209510
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
tert-butyl 4-[[2-(4-ethoxycarbonylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 171853771
tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958132
potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide
CID 175945414
tert-butyl (3S)-3-[(5-cyclopropyl-1,7-dimethylindol-4-yl)methyl]pyrrolidine-1-carboxylate
CID 169209530
tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958086
tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
CID 171842415
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 176842094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate (CID 169209688) is tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate is Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate?
The InChIKey is HNKDZEVVDZTFFH-FIBWVYCGSA-N. The full InChI is InChI=1S/C37H50N2O6/c1-23-20-24(2)31-28(17-19-39(31)34(42)45-37(9,10)11)29(23)21-27-16-18-38(33(41)44-36(6,7)8)22-30(27)25-12-14-26(15-13-25)32(40)43-35(3,4)5/h12-15,17,19-20,27,30H,16,18,21-22H2,1-11H3/t27-,30-/m0/s1.
What are the key properties of tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate?
tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate has a molecular weight of 618.82 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 169209688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).