[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate

C41H52INO9 — CID 162745419

IUPAC[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@H](OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OCCI)c2)C2CCCCC2)c2cccc(O)c2)cc1OC
InChIInChI=1S/C41H52INO9/c1-47-34-19-17-27(23-35(34)48-2)16-18-33(29-13-10-14-31(44)24-29)52-41(46)32-15-8-9-21-43(32)40(45)38(28-11-6-5-7-12-28)30-25-36(49-3)39(50-4)37(26-30)51-22-20-42/h10,13-14,17,19,23-26,28,32-33,38,44H,5-9,11-12,15-16,18,20-22H2,1-4H3/t32-,33+,38+/m1/s1
InChIKeySSMXSXAVZWQSCW-GQNZDDNNSA-N
MW829.77 g/mol
LogP8.20
Rot. Bonds16

About [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate

[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate (PubChem CID 162745419) has the molecular formula C41H52INO9 and a molecular weight of 829.77 g/mol. Its IUPAC name is [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate
PubChem CID162745419
Molecular FormulaC41H52INO9
Molecular Weight829.77 g/mol
Exact Mass829.27
IUPAC Name[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@H](OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OCCI)c2)C2CCCCC2)c2cccc(O)c2)cc1OC
InChIInChI=1S/C41H52INO9/c1-47-34-19-17-27(23-35(34)48-2)16-18-33(29-13-10-14-31(44)24-29)52-41(46)32-15-8-9-21-43(32)40(45)38(28-11-6-5-7-12-28)30-25-36(49-3)39(50-4)37(26-30)51-22-20-42/h10,13-14,17,19,23-26,28,32-33,38,44H,5-9,11-12,15-16,18,20-22H2,1-4H3/t32-,33+,38+/m1/s1
InChIKeySSMXSXAVZWQSCW-GQNZDDNNSA-N
XLogP8.20
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.77
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate?
The IUPAC name of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate (CID 162745419) is [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate is COc1ccc(CC[C@H](OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OCCI)c2)C2CCCCC2)c2cccc(O)c2)cc1OC.
What is the InChIKey of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate?
The InChIKey is SSMXSXAVZWQSCW-GQNZDDNNSA-N. The full InChI is InChI=1S/C41H52INO9/c1-47-34-19-17-27(23-35(34)48-2)16-18-33(29-13-10-14-31(44)24-29)52-41(46)32-15-8-9-21-43(32)40(45)38(28-11-6-5-7-12-28)30-25-36(49-3)39(50-4)37(26-30)51-22-20-42/h10,13-14,17,19,23-26,28,32-33,38,44H,5-9,11-12,15-16,18,20-22H2,1-4H3/t32-,33+,38+/m1/s1.
What are the key properties of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate?
[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate has a molecular weight of 829.77 g/mol, XLogP of 8.20, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-[3-(2-iodoethoxy)-4,5-dimethoxyphenyl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 162745419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).