(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide

C35H38N2O3 — CID 56854833

IUPAC(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C35H38N2O3/c38-35(36-17-18-39-33-11-2-1-3-12-33)32-20-27(25-40-34-16-15-29-9-6-10-31(29)21-34)23-37(24-32)22-26-13-14-28-7-4-5-8-30(28)19-26/h1-5,7-8,11-16,19,21,27,32H,6,9-10,17-18,20,22-25H2,(H,36,38)/t27-,32+/m0/s1
InChIKeyAAHIPWBNJOZXFX-QVWWMRLHSA-N
MW534.70 g/mol
LogP6.04
Rot. Bonds10

About (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide

(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide (PubChem CID 56854833) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
PubChem CID56854833
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C35H38N2O3/c38-35(36-17-18-39-33-11-2-1-3-12-33)32-20-27(25-40-34-16-15-29-9-6-10-31(29)21-34)23-37(24-32)22-26-13-14-28-7-4-5-8-30(28)19-26/h1-5,7-8,11-16,19,21,27,32H,6,9-10,17-18,20,22-25H2,(H,36,38)/t27-,32+/m0/s1
InChIKeyAAHIPWBNJOZXFX-QVWWMRLHSA-N
XLogP6.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenoxyethyl)piperidine-3-carboxamide
CID 56857708
(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)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56855950
(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)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853072
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56852965
(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853484
(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
(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56859162
(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857897
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[2-(1H-indol-3-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
CID 56859027

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide (CID 56854833) is (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide is O=C(NCCOc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1.
What is the InChIKey of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide?
The InChIKey is AAHIPWBNJOZXFX-QVWWMRLHSA-N. The full InChI is InChI=1S/C35H38N2O3/c38-35(36-17-18-39-33-11-2-1-3-12-33)32-20-27(25-40-34-16-15-29-9-6-10-31(29)21-34)23-37(24-32)22-26-13-14-28-7-4-5-8-30(28)19-26/h1-5,7-8,11-16,19,21,27,32H,6,9-10,17-18,20,22-25H2,(H,36,38)/t27-,32+/m0/s1.
What are the key properties of (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide?
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56854833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).