(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide

C26H35N5O2 — CID 56852967

IUPAC(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
SMILESCN(C)CCCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C26H35N5O2/c1-30(2)12-6-11-28-26(32)21-13-20(19-33-23-7-5-10-27-15-23)16-31(17-21)18-22-14-29-25-9-4-3-8-24(22)25/h3-5,7-10,14-15,20-21,29H,6,11-13,16-19H2,1-2H3,(H,28,32)/t20-,21+/m0/s1
InChIKeyFIVJXSSAJROXQO-LEWJYISDSA-N
MW449.60 g/mol
LogP3.15
Rot. Bonds10

About (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide

(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide (PubChem CID 56852967) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
PubChem CID56852967
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
SMILESCN(C)CCCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C26H35N5O2/c1-30(2)12-6-11-28-26(32)21-13-20(19-33-23-7-5-10-27-15-23)16-31(17-21)18-22-14-29-25-9-4-3-8-24(22)25/h3-5,7-10,14-15,20-21,29H,6,11-13,16-19H2,1-2H3,(H,28,32)/t20-,21+/m0/s1
InChIKeyFIVJXSSAJROXQO-LEWJYISDSA-N
XLogP3.15
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
CID 56858925
(3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 56859660
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56858142
N-[3-(dimethylamino)propyl]-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 113003574
(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56858217
(3R,5S)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56858385
(3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56858839
(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 56858161
(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
CID 56858906
N-[2-(dimethylamino)ethyl]-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 113003443
1-[3-(1H-indol-3-yl)propanoyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 171142208
(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56857865

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide (CID 56852967) is (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide is CN(C)CCCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
The InChIKey is FIVJXSSAJROXQO-LEWJYISDSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-30(2)12-6-11-28-26(32)21-13-20(19-33-23-7-5-10-27-15-23)16-31(17-21)18-22-14-29-25-9-4-3-8-24(22)25/h3-5,7-10,14-15,20-21,29H,6,11-13,16-19H2,1-2H3,(H,28,32)/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56852967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).