(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C27H35N3O3 — CID 92656066

IUPAC(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-19-15-20(2)17-29(16-19)14-6-13-28-26(31)25-23-7-4-5-8-24(23)27(32)30(25)18-21-9-11-22(33-3)12-10-21/h4-5,7-12,19-20,25H,6,13-18H2,1-3H3,(H,28,31)/t19-,20-,25-/m1/s1
InChIKeyIOCWLLOYZJKDJP-UMEGOILYSA-N
MW449.60 g/mol
LogP3.88
Rot. Bonds8

About (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 92656066) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID92656066
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-19-15-20(2)17-29(16-19)14-6-13-28-26(31)25-23-7-4-5-8-24(23)27(32)30(25)18-21-9-11-22(33-3)12-10-21/h4-5,7-12,19-20,25H,6,13-18H2,1-3H3,(H,28,31)/t19-,20-,25-/m1/s1
InChIKeyIOCWLLOYZJKDJP-UMEGOILYSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656068
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
(1R)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92714956
(3S,4R)-2-cyclohexyl-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93155356
(1R)-2-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92730762
(1R)-N-(3-methylbutyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-isoindole-1-carboxamide
CID 92730722
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 55782044
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55735049
(3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686604
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(1S)-N-(3-methoxypropyl)-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 92714959
2-(furan-2-ylmethyl)-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 22585725

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 92656066) is (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1.
What is the InChIKey of (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is IOCWLLOYZJKDJP-UMEGOILYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19-15-20(2)17-29(16-19)14-6-13-28-26(31)25-23-7-4-5-8-24(23)27(32)30(25)18-21-9-11-22(33-3)12-10-21/h4-5,7-12,19-20,25H,6,13-18H2,1-3H3,(H,28,31)/t19-,20-,25-/m1/s1.
What are the key properties of (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 92656066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).