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

C32H41N3O6 — CID 174349451

IUPACtert-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
SMILESCCO[C@@H]1C[C@@H]2CCC(c3ccc(C(=O)OC)cn3)(C1)N2Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C32H41N3O6/c1-8-40-23-16-22-11-13-32(17-23,27-10-9-21(18-33-27)29(36)39-7)35(22)19-25-24-12-14-34(30(37)41-31(3,4)5)28(24)20(2)15-26(25)38-6/h9-10,12,14-15,18,22-23H,8,11,13,16-17,19H2,1-7H3/t22-,23+,32?/m0/s1
InChIKeyKYPUQAZNCALGAD-ODFFKVLCSA-N
MW563.70 g/mol
LogP5.98
Rot. Bonds7

About 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

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 (PubChem CID 174349451) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174349451
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Nametert-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
SMILESCCO[C@@H]1C[C@@H]2CCC(c3ccc(C(=O)OC)cn3)(C1)N2Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C32H41N3O6/c1-8-40-23-16-22-11-13-32(17-23,27-10-9-21(18-33-27)29(36)39-7)35(22)19-25-24-12-14-34(30(37)41-31(3,4)5)28(24)20(2)15-26(25)38-6/h9-10,12,14-15,18,22-23H,8,11,13,16-17,19H2,1-7H3/t22-,23+,32?/m0/s1
InChIKeyKYPUQAZNCALGAD-ODFFKVLCSA-N
XLogP5.98
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
CID 174348465
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-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
CID 171842415
4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid
CID 169049767
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@@H]1C[C@@H]2CCC(c3ccc(C(=O)OC)cn3)(C1)N2Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KYPUQAZNCALGAD-ODFFKVLCSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-8-40-23-16-22-11-13-32(17-23,27-10-9-21(18-33-27)29(36)39-7)35(22)19-25-24-12-14-34(30(37)41-31(3,4)5)28(24)20(2)15-26(25)38-6/h9-10,12,14-15,18,22-23H,8,11,13,16-17,19H2,1-7H3/t22-,23+,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.70 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174349451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).