(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide

C33H40N2O5 — CID 56857708

IUPAC(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCOc3ccccc3)C2)cc1OC
InChIInChI=1S/C33H40N2O5/c1-37-31-14-11-24(18-32(31)38-2)20-35-21-25(23-40-30-13-12-26-7-6-8-27(26)19-30)17-28(22-35)33(36)34-15-16-39-29-9-4-3-5-10-29/h3-5,9-14,18-19,25,28H,6-8,15-17,20-23H2,1-2H3,(H,34,36)/t25-,28+/m0/s1
InChIKeyBGUAEPABCWEBEW-LBNVMWSVSA-N
MW544.69 g/mol
LogP4.90
Rot. Bonds12

About (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide

(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide (PubChem CID 56857708) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide
PubChem CID56857708
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCOc3ccccc3)C2)cc1OC
InChIInChI=1S/C33H40N2O5/c1-37-31-14-11-24(18-32(31)38-2)20-35-21-25(23-40-30-13-12-26-7-6-8-27(26)19-30)17-28(22-35)33(36)34-15-16-39-29-9-4-3-5-10-29/h3-5,9-14,18-19,25,28H,6-8,15-17,20-23H2,1-2H3,(H,34,36)/t25-,28+/m0/s1
InChIKeyBGUAEPABCWEBEW-LBNVMWSVSA-N
XLogP4.90
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56855950
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56854833
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56853304
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857375
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56857909
(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639
(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56856511
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56856122
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 56856945
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
CID 56852844
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
CID 56852371

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide (CID 56857708) is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide is COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCOc3ccccc3)C2)cc1OC.
What is the InChIKey of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide?
The InChIKey is BGUAEPABCWEBEW-LBNVMWSVSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-37-31-14-11-24(18-32(31)38-2)20-35-21-25(23-40-30-13-12-26-7-6-8-27(26)19-30)17-28(22-35)33(36)34-15-16-39-29-9-4-3-5-10-29/h3-5,9-14,18-19,25,28H,6-8,15-17,20-23H2,1-2H3,(H,34,36)/t25-,28+/m0/s1.
What are the key properties of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide?
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide has a molecular weight of 544.69 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56857708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).