methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate

C41H53ClN2O5 — CID 138616771

IUPACmethyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5[C@H](C)CC[C@H]5C)c4C)cccc32)c(Cl)cc1CN1CCC(C(=O)OC)CC1
InChIInChI=1S/C41H53ClN2O5/c1-6-47-39-25-40(36(42)24-31(39)26-43-21-18-30(19-22-43)41(45)46-5)49-38-17-16-34-33(11-7-12-35(34)38)32-10-8-13-37(29(32)4)48-23-9-20-44-27(2)14-15-28(44)3/h7-8,10-13,24-25,27-28,30,38H,6,9,14-23,26H2,1-5H3/t27-,28-,38+/m1/s1
InChIKeyQSGOZCZYKHLUNA-KMRPOYNRSA-N
MW689.34 g/mol
LogP8.81
Rot. Bonds13

About methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate

methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate (PubChem CID 138616771) has the molecular formula C41H53ClN2O5 and a molecular weight of 689.34 g/mol. Its IUPAC name is methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate
PubChem CID138616771
Molecular FormulaC41H53ClN2O5
Molecular Weight689.34 g/mol
Exact Mass688.36
IUPAC Namemethyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5[C@H](C)CC[C@H]5C)c4C)cccc32)c(Cl)cc1CN1CCC(C(=O)OC)CC1
InChIInChI=1S/C41H53ClN2O5/c1-6-47-39-25-40(36(42)24-31(39)26-43-21-18-30(19-22-43)41(45)46-5)49-38-17-16-34-33(11-7-12-35(34)38)32-10-8-13-37(29(32)4)48-23-9-20-44-27(2)14-15-28(44)3/h7-8,10-13,24-25,27-28,30,38H,6,9,14-23,26H2,1-5H3/t27-,28-,38+/m1/s1
InChIKeyQSGOZCZYKHLUNA-KMRPOYNRSA-N
XLogP8.81
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.34
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate (CID 138616771) is methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5[C@H](C)CC[C@H]5C)c4C)cccc32)c(Cl)cc1CN1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate?
The InChIKey is QSGOZCZYKHLUNA-KMRPOYNRSA-N. The full InChI is InChI=1S/C41H53ClN2O5/c1-6-47-39-25-40(36(42)24-31(39)26-43-21-18-30(19-22-43)41(45)46-5)49-38-17-16-34-33(11-7-12-35(34)38)32-10-8-13-37(29(32)4)48-23-9-20-44-27(2)14-15-28(44)3/h7-8,10-13,24-25,27-28,30,38H,6,9,14-23,26H2,1-5H3/t27-,28-,38+/m1/s1.
What are the key properties of methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate has a molecular weight of 689.34 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 138616771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).