tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate

C34H43N3O5 — CID 178167273

IUPACtert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CN3C[C@H]4[C@@H]([C@H]3CN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C4(C)C)cc1
InChIInChI=1S/C34H43N3O5/c1-20-15-28(40-7)24(23-13-14-37(30(20)23)32(39)42-33(2,3)4)16-35-19-27-29-25(34(29,5)6)17-36(27)18-26(35)21-9-11-22(12-10-21)31(38)41-8/h9-15,25-27,29H,16-19H2,1-8H3/t25-,26-,27+,29-/m0/s1
InChIKeyMHHOYBPVKSVPBS-RZLMRTLUSA-N
MW573.73 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate

tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate (PubChem CID 178167273) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
PubChem CID178167273
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Nametert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CN3C[C@H]4[C@@H]([C@H]3CN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C4(C)C)cc1
InChIInChI=1S/C34H43N3O5/c1-20-15-28(40-7)24(23-13-14-37(30(20)23)32(39)42-33(2,3)4)16-35-19-27-29-25(34(29,5)6)17-36(27)18-26(35)21-9-11-22(12-10-21)31(38)41-8/h9-15,25-27,29H,16-19H2,1-8H3/t25-,26-,27+,29-/m0/s1
InChIKeyMHHOYBPVKSVPBS-RZLMRTLUSA-N
XLogP6.04
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
4-[(1R,2S,4R,8R)-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
CID 178167246
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 166158219
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054
tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
CID 174348465
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate (CID 178167273) is tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2CN3C[C@H]4[C@@H]([C@H]3CN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C4(C)C)cc1.
What is the InChIKey of tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate?
The InChIKey is MHHOYBPVKSVPBS-RZLMRTLUSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-20-15-28(40-7)24(23-13-14-37(30(20)23)32(39)42-33(2,3)4)16-35-19-27-29-25(34(29,5)6)17-36(27)18-26(35)21-9-11-22(12-10-21)31(38)41-8/h9-15,25-27,29H,16-19H2,1-8H3/t25-,26-,27+,29-/m0/s1.
What are the key properties of tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate is sourced from PubChem (CID 178167273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).