(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

C25H40N4O2 — CID 56860695

IUPAC(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCN1CCN(C[C@H]2C[C@@H](C(=O)NCC3CCCO3)CN(CCc3ccccc3)C2)CC1
InChIInChI=1S/C25H40N4O2/c1-27-11-13-28(14-12-27)18-22-16-23(25(30)26-17-24-8-5-15-31-24)20-29(19-22)10-9-21-6-3-2-4-7-21/h2-4,6-7,22-24H,5,8-20H2,1H3,(H,26,30)/t22-,23-,24?/m1/s1
InChIKeyZCHCRFJZGPKYRM-YOQGVNIDSA-N
MW428.62 g/mol
LogP1.71
Rot. Bonds8

About (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 56860695) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID56860695
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCN1CCN(C[C@H]2C[C@@H](C(=O)NCC3CCCO3)CN(CCc3ccccc3)C2)CC1
InChIInChI=1S/C25H40N4O2/c1-27-11-13-28(14-12-27)18-22-16-23(25(30)26-17-24-8-5-15-31-24)20-29(19-22)10-9-21-6-3-2-4-7-21/h2-4,6-7,22-24H,5,8-20H2,1H3,(H,26,30)/t22-,23-,24?/m1/s1
InChIKeyZCHCRFJZGPKYRM-YOQGVNIDSA-N
XLogP1.71
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3R,5S)-N-cyclopropyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56859153
(3R,5S)-N-(2-morpholin-4-ylethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856681
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
(3R,5S)-N-[(4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852768
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856852
(3S)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 40515531
4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826
(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56858838
(3R)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748940
(3S)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748941
N-(oxolan-2-ylmethyl)-4-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboxamide
CID 113105545
(3S)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 34747212

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide (CID 56860695) is (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide is CN1CCN(C[C@H]2C[C@@H](C(=O)NCC3CCCO3)CN(CCc3ccccc3)C2)CC1.
What is the InChIKey of (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is ZCHCRFJZGPKYRM-YOQGVNIDSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-27-11-13-28(14-12-27)18-22-16-23(25(30)26-17-24-8-5-15-31-24)20-29(19-22)10-9-21-6-3-2-4-7-21/h2-4,6-7,22-24H,5,8-20H2,1H3,(H,26,30)/t22-,23-,24?/m1/s1.
What are the key properties of (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 428.62 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56860695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).