(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide

C23H34N6O3 — CID 56858217

IUPAC(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
SMILESCn1ccnc1CN1C[C@@H](COc2cccnc2)C[C@@H](C(=O)NCCN2CCOCC2)C1
InChIInChI=1S/C23H34N6O3/c1-27-7-5-25-22(27)17-29-15-19(18-32-21-3-2-4-24-14-21)13-20(16-29)23(30)26-6-8-28-9-11-31-12-10-28/h2-5,7,14,19-20H,6,8-13,15-18H2,1H3,(H,26,30)/t19-,20+/m0/s1
InChIKeyYMHYHILYDZHTRS-VQTJNVASSA-N
MW442.56 g/mol
LogP0.78
Rot. Bonds9

About (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide

(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide (PubChem CID 56858217) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
PubChem CID56858217
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
SMILESCn1ccnc1CN1C[C@@H](COc2cccnc2)C[C@@H](C(=O)NCCN2CCOCC2)C1
InChIInChI=1S/C23H34N6O3/c1-27-7-5-25-22(27)17-29-15-19(18-32-21-3-2-4-24-14-21)13-20(16-29)23(30)26-6-8-28-9-11-31-12-10-28/h2-5,7,14,19-20H,6,8-13,15-18H2,1H3,(H,26,30)/t19-,20+/m0/s1
InChIKeyYMHYHILYDZHTRS-VQTJNVASSA-N
XLogP0.78
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 56860823
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
CID 56853910
(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)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853072
(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)-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56852156
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56854660
[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857620
(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56855813
(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56852967
(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-morpholin-4-ylethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856681

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide (CID 56858217) is (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide is Cn1ccnc1CN1C[C@@H](COc2cccnc2)C[C@@H](C(=O)NCCN2CCOCC2)C1.
What is the InChIKey of (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
The InChIKey is YMHYHILYDZHTRS-VQTJNVASSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-27-7-5-25-22(27)17-29-15-19(18-32-21-3-2-4-24-14-21)13-20(16-29)23(30)26-6-8-28-9-11-31-12-10-28/h2-5,7,14,19-20H,6,8-13,15-18H2,1H3,(H,26,30)/t19-,20+/m0/s1.
What are the key properties of (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide?
(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56858217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).