methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate

C28H33N3O3 — CID 175628010

IUPACmethyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN3[C@@H](C[C@@H]4C[C@@H]43)CN2Cc2c(OC)cc(C)c3c2ccn3C)cc1
InChIInChI=1S/C28H33N3O3/c1-17-11-26(33-3)23(22-9-10-29(2)27(17)22)15-30-14-21-12-20-13-24(20)31(21)16-25(30)18-5-7-19(8-6-18)28(32)34-4/h5-11,20-21,24-25H,12-16H2,1-4H3/t20-,21+,24+,25?/m1/s1
InChIKeyQJHOKAOLOSMKCT-SNSIXXDBSA-N
MW459.59 g/mol
LogP4.30
Rot. Bonds5

About methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate

methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate (PubChem CID 175628010) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
PubChem CID175628010
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Namemethyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN3[C@@H](C[C@@H]4C[C@@H]43)CN2Cc2c(OC)cc(C)c3c2ccn3C)cc1
InChIInChI=1S/C28H33N3O3/c1-17-11-26(33-3)23(22-9-10-29(2)27(17)22)15-30-14-21-12-20-13-24(20)31(21)16-25(30)18-5-7-19(8-6-18)28(32)34-4/h5-11,20-21,24-25H,12-16H2,1-4H3/t20-,21+,24+,25?/m1/s1
InChIKeyQJHOKAOLOSMKCT-SNSIXXDBSA-N
XLogP4.30
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate
CID 175628109
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
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175829193
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
CID 166460849
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
methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate
CID 171840526
4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 170632783
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate (CID 175628010) is methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate is COC(=O)c1ccc(C2CN3[C@@H](C[C@@H]4C[C@@H]43)CN2Cc2c(OC)cc(C)c3c2ccn3C)cc1.
What is the InChIKey of methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate?
The InChIKey is QJHOKAOLOSMKCT-SNSIXXDBSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-17-11-26(33-3)23(22-9-10-29(2)27(17)22)15-30-14-21-12-20-13-24(20)31(21)16-25(30)18-5-7-19(8-6-18)28(32)34-4/h5-11,20-21,24-25H,12-16H2,1-4H3/t20-,21+,24+,25?/m1/s1.
What are the key properties of methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate?
methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate has a molecular weight of 459.59 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate is sourced from PubChem (CID 175628010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).