ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

C30H31NO3 — CID 118526450

IUPACethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4)CC5(C)C)ncc3[C@@H]21
InChIInChI=1S/C30H31NO3/c1-4-33-29(32)28-22-13-20-14-26(31-16-24(20)27(22)28)34-17-18-10-11-25-21(12-18)23(15-30(25,2)3)19-8-6-5-7-9-19/h5-12,14,16,22-23,27-28H,4,13,15,17H2,1-3H3/t22-,23?,27-,28+/m1/s1
InChIKeyQPAHLMOFWGMOEE-MYJJVHJCSA-N
MW453.58 g/mol
LogP5.92
Rot. Bonds6

About ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (PubChem CID 118526450) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
PubChem CID118526450
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Nameethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4)CC5(C)C)ncc3[C@@H]21
InChIInChI=1S/C30H31NO3/c1-4-33-29(32)28-22-13-20-14-26(31-16-24(20)27(22)28)34-17-18-10-11-25-21(12-18)23(15-30(25,2)3)19-8-6-5-7-9-19/h5-12,14,16,22-23,27-28H,4,13,15,17H2,1-3H3/t22-,23?,27-,28+/m1/s1
InChIKeyQPAHLMOFWGMOEE-MYJJVHJCSA-N
XLogP5.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S,4R)-8-[[6-fluoro-1,1-dimethyl-3-(2-methylphenyl)-2,3-dihydroinden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 126705211
CID 123839830
CID 123839830
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705221
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6-dihydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705222
ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123327933
1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159294613
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
ethyl (2S,3S,4R)-8-[[5-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]-2-fluoro-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524843
(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126689601
8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526266
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123210837

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (CID 118526450) is ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4)CC5(C)C)ncc3[C@@H]21.
What is the InChIKey of ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The InChIKey is QPAHLMOFWGMOEE-MYJJVHJCSA-N. The full InChI is InChI=1S/C30H31NO3/c1-4-33-29(32)28-22-13-20-14-26(31-16-24(20)27(22)28)34-17-18-10-11-25-21(12-18)23(15-30(25,2)3)19-8-6-5-7-9-19/h5-12,14,16,22-23,27-28H,4,13,15,17H2,1-3H3/t22-,23?,27-,28+/m1/s1.
What are the key properties of ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 118526450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).