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

C33H43N3O5 — CID 174348852

IUPACtert-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
SMILESCCN1CC[C@@]2(c3ccc(C(=O)OC)cc3)C[C@H]1CCN2Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C33H43N3O5/c1-8-34-18-15-33(24-11-9-23(10-12-24)30(37)40-7)20-25(34)13-16-35(33)21-27-26-14-17-36(31(38)41-32(3,4)5)29(26)22(2)19-28(27)39-6/h9-12,14,17,19,25H,8,13,15-16,18,20-21H2,1-7H3/t25-,33+/m1/s1
InChIKeyBNGCNYJRWGSQIU-HPMVVLTCSA-N
MW561.72 g/mol
LogP6.11
Rot. Bonds6

About 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

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 (PubChem CID 174348852) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174348852
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Nametert-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
SMILESCCN1CC[C@@]2(c3ccc(C(=O)OC)cc3)C[C@H]1CCN2Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C33H43N3O5/c1-8-34-18-15-33(24-11-9-23(10-12-24)30(37)40-7)20-25(34)13-16-35(33)21-27-26-14-17-36(31(38)41-32(3,4)5)29(26)22(2)19-28(27)39-6/h9-12,14,17,19,25H,8,13,15-16,18,20-21H2,1-7H3/t25-,33+/m1/s1
InChIKeyBNGCNYJRWGSQIU-HPMVVLTCSA-N
XLogP6.11
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate
CID 174348969
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 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
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-[[(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-[[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 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 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CC[C@@]2(c3ccc(C(=O)OC)cc3)C[C@H]1CCN2Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is BNGCNYJRWGSQIU-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-8-34-18-15-33(24-11-9-23(10-12-24)30(37)40-7)20-25(34)13-16-35(33)21-27-26-14-17-36(31(38)41-32(3,4)5)29(26)22(2)19-28(27)39-6/h9-12,14,17,19,25H,8,13,15-16,18,20-21H2,1-7H3/t25-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 561.72 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174348852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).