(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide

C26H31N3O4 — CID 42480022

IUPAC(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCOCCCN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O
InChIInChI=1S/C26H31N3O4/c1-27(17-19-9-4-3-5-10-19)24(30)20-11-7-14-28(18-20)22-13-6-12-21-23(22)26(32)29(25(21)31)15-8-16-33-2/h3-6,9-10,12-13,20H,7-8,11,14-18H2,1-2H3/t20-/m1/s1
InChIKeyVXZOMIYEOGOZDO-HXUWFJFHSA-N
MW449.55 g/mol
LogP3.19
Rot. Bonds8

About (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide

(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 42480022) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID42480022
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCOCCCN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O
InChIInChI=1S/C26H31N3O4/c1-27(17-19-9-4-3-5-10-19)24(30)20-11-7-14-28(18-20)22-13-6-12-21-23(22)26(32)29(25(21)31)15-8-16-33-2/h3-6,9-10,12-13,20H,7-8,11,14-18H2,1-2H3/t20-/m1/s1
InChIKeyVXZOMIYEOGOZDO-HXUWFJFHSA-N
XLogP3.19
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
N-benzyl-N-[2-(dimethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 26356795
1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 45169839
N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 42278262
N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
CID 118754313
N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45247822
(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
CID 42162339
N-benzyl-1-(6-methoxypyridazin-3-yl)-N-methylpiperidine-3-carboxamide
CID 75490694
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 125159114
(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 125154903
N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 45241436
N-benzyl-1-(3-methoxypropyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182506

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide (CID 42480022) is (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide is COCCCN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)Cc4ccccc4)C3)c2C1=O.
What is the InChIKey of (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is VXZOMIYEOGOZDO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-27(17-19-9-4-3-5-10-19)24(30)20-11-7-14-28(18-20)22-13-6-12-21-23(22)26(32)29(25(21)31)15-8-16-33-2/h3-6,9-10,12-13,20H,7-8,11,14-18H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide?
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 42480022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).