tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate

C31H38N2O5 — CID 174348465

IUPACtert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C23CCCC(CC2)N3Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H38N2O5/c1-20-18-26(36-5)25(24-14-17-32(27(20)24)29(35)38-30(2,3)4)19-33-23-8-7-15-31(33,16-13-23)22-11-9-21(10-12-22)28(34)37-6/h9-12,14,17-18,23H,7-8,13,15-16,19H2,1-6H3
InChIKeyMLMPRFLEPZNVTP-UHFFFAOYSA-N
MW518.65 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate

tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate (PubChem CID 174348465) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
PubChem CID174348465
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Nametert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C23CCCC(CC2)N3Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H38N2O5/c1-20-18-26(36-5)25(24-14-17-32(27(20)24)29(35)38-30(2,3)4)19-33-23-8-7-15-31(33,16-13-23)22-11-9-21(10-12-22)28(34)37-6/h9-12,14,17-18,23H,7-8,13,15-16,19H2,1-6H3
InChIKeyMLMPRFLEPZNVTP-UHFFFAOYSA-N
XLogP6.57
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-3'-oxospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]methyl]-7-methylindole-1-carboxylate
CID 178046675
tert-butyl 4-[[(1S,5R)-6-ethyl-1-(4-methoxycarbonylphenyl)-2,6-diazabicyclo[3.3.1]nonan-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174348852
tert-butyl 4-[[(3R,5S)-3-ethoxy-1-(5-methoxycarbonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174349451
tert-butyl 4-[[3-ethoxy-1-(5-methoxycarbonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174348520
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
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-[[(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
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 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
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-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate (CID 174348465) is tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate is COC(=O)c1ccc(C23CCCC(CC2)N3Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate?
The InChIKey is MLMPRFLEPZNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-20-18-26(36-5)25(24-14-17-32(27(20)24)29(35)38-30(2,3)4)19-33-23-8-7-15-31(33,16-13-23)22-11-9-21(10-12-22)28(34)37-6/h9-12,14,17-18,23H,7-8,13,15-16,19H2,1-6H3.
What are the key properties of tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate is sourced from PubChem (CID 174348465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).