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

C33H40N2O4 — CID 56855950

IUPAC(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCc3ccccc3)C2)cc1OC
InChIInChI=1S/C33H40N2O4/c1-37-31-14-11-25(18-32(31)38-2)20-35-21-26(23-39-30-13-12-27-9-6-10-28(27)19-30)17-29(22-35)33(36)34-16-15-24-7-4-3-5-8-24/h3-5,7-8,11-14,18-19,26,29H,6,9-10,15-17,20-23H2,1-2H3,(H,34,36)/t26-,29+/m0/s1
InChIKeyQQQYMCIVVYBTSP-LITSAYRRSA-N
MW528.69 g/mol
LogP5.07
Rot. Bonds11

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

(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 56855950) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID56855950
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCc3ccccc3)C2)cc1OC
InChIInChI=1S/C33H40N2O4/c1-37-31-14-11-25(18-32(31)38-2)20-35-21-26(23-39-30-13-12-27-9-6-10-28(27)19-30)17-29(22-35)33(36)34-16-15-24-7-4-3-5-8-24/h3-5,7-8,11-14,18-19,26,29H,6,9-10,15-17,20-23H2,1-2H3,(H,34,36)/t26-,29+/m0/s1
InChIKeyQQQYMCIVVYBTSP-LITSAYRRSA-N
XLogP5.07
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56857708
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56854833
(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,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56853304
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857375
(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-[(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,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639
(3S,5S)-1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996208
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56856122

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-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide (CID 56855950) is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)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-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide is COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCc3ccccc3)C2)cc1OC.
What is the InChIKey of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is QQQYMCIVVYBTSP-LITSAYRRSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-37-31-14-11-25(18-32(31)38-2)20-35-21-26(23-39-30-13-12-27-9-6-10-28(27)19-30)17-29(22-35)33(36)34-16-15-24-7-4-3-5-8-24/h3-5,7-8,11-14,18-19,26,29H,6,9-10,15-17,20-23H2,1-2H3,(H,34,36)/t26-,29+/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-phenylethyl)piperidine-3-carboxamide?
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 528.69 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56855950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).