N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide

C29H31N3O4 — CID 26332908

IUPACN-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C29H31N3O4/c1-31(28(33)23-11-7-8-16-30-23)24(19-21-9-3-2-4-10-21)22-14-17-32(18-15-22)29(34)27-20-35-25-12-5-6-13-26(25)36-27/h2-13,16,22,24,27H,14-15,17-20H2,1H3/t24-,27+/m1/s1
InChIKeyQBWLFGPEUDQAFA-SQHAQQRYSA-N
MW485.58 g/mol
LogP3.84
Rot. Bonds6

About N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide

N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide (PubChem CID 26332908) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
PubChem CID26332908
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C29H31N3O4/c1-31(28(33)23-11-7-8-16-30-23)24(19-21-9-3-2-4-10-21)22-14-17-32(18-15-22)29(34)27-20-35-25-12-5-6-13-26(25)36-27/h2-13,16,22,24,27H,14-15,17-20H2,1H3/t24-,27+/m1/s1
InChIKeyQBWLFGPEUDQAFA-SQHAQQRYSA-N
XLogP3.84
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-[1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 26332911
N-[(1R)-1-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 42500962
N-methyl-N-[1-[1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 126465588
N-[(1S)-1-[1-[(2R)-2-methoxy-2-phenylacetyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 26354113
N-[1-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 45222028
N-methyl-N-[2-phenyl-1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]ethyl]pyridine-2-carboxamide
CID 45250903
N-methyl-N-[(1R)-1-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 42406587
N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 42464516
N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 45193521
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
N-methyl-N-[1-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45210365
N-[(1R)-1-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 26317828

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide (CID 26332908) is N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide is CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is QBWLFGPEUDQAFA-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-31(28(33)23-11-7-8-16-30-23)24(19-21-9-3-2-4-10-21)22-14-17-32(18-15-22)29(34)27-20-35-25-12-5-6-13-26(25)36-27/h2-13,16,22,24,27H,14-15,17-20H2,1H3/t24-,27+/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide?
N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 26332908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).