(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

C27H35N3O4 — CID 56858838

IUPAC(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](CN2CCOCC2)CN(CCc2ccccc2)C1
InChIInChI=1S/C27H35N3O4/c31-27(28-16-22-6-7-25-26(15-22)34-20-33-25)24-14-23(17-29-10-12-32-13-11-29)18-30(19-24)9-8-21-4-2-1-3-5-21/h1-7,15,23-24H,8-14,16-20H2,(H,28,31)/t23-,24-/m1/s1
InChIKeyCTXKFVYAORJKHP-DNQXCXABSA-N
MW465.59 g/mol
LogP2.54
Rot. Bonds8

About (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 56858838) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID56858838
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](CN2CCOCC2)CN(CCc2ccccc2)C1
InChIInChI=1S/C27H35N3O4/c31-27(28-16-22-6-7-25-26(15-22)34-20-33-25)24-14-23(17-29-10-12-32-13-11-29)18-30(19-24)9-8-21-4-2-1-3-5-21/h1-7,15,23-24H,8-14,16-20H2,(H,28,31)/t23-,24-/m1/s1
InChIKeyCTXKFVYAORJKHP-DNQXCXABSA-N
XLogP2.54
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-N-[(4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852768
(3R,5S)-N-(2-morpholin-4-ylethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856681
(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
CID 56853967
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133289
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 4719981
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopentyl(2-morpholin-4-ylethyl)amino]acetamide
CID 71906407
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
CID 99871295
(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997174
(3R,5S)-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 56853617
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
CID 56853910

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide (CID 56858838) is (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](CN2CCOCC2)CN(CCc2ccccc2)C1.
What is the InChIKey of (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is CTXKFVYAORJKHP-DNQXCXABSA-N. The full InChI is InChI=1S/C27H35N3O4/c31-27(28-16-22-6-7-25-26(15-22)34-20-33-25)24-14-23(17-29-10-12-32-13-11-29)18-30(19-24)9-8-21-4-2-1-3-5-21/h1-7,15,23-24H,8-14,16-20H2,(H,28,31)/t23-,24-/m1/s1.
What are the key properties of (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56858838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).