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

C28H37N3O4 — CID 92656068

IUPAC(1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C28H37N3O4/c1-19-14-20(2)17-30(16-19)13-7-12-29-27(32)26-23-8-5-6-9-24(23)28(33)31(26)18-21-15-22(34-3)10-11-25(21)35-4/h5-6,8-11,15,19-20,26H,7,12-14,16-18H2,1-4H3,(H,29,32)/t19-,20+,26-/m1/s1
InChIKeyRFSLFXTYEZZUIR-BVFVYWQFSA-N
MW479.62 g/mol
LogP3.89
Rot. Bonds9

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

(1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 92656068) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID92656068
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C28H37N3O4/c1-19-14-20(2)17-30(16-19)13-7-12-29-27(32)26-23-8-5-6-9-24(23)28(33)31(26)18-21-15-22(34-3)10-11-25(21)35-4/h5-6,8-11,15,19-20,26H,7,12-14,16-18H2,1-4H3,(H,29,32)/t19-,20+,26-/m1/s1
InChIKeyRFSLFXTYEZZUIR-BVFVYWQFSA-N
XLogP3.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656066
2-(2,5-dimethoxyphenyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 78879562
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
(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
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55735049
(3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98471365
(3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 99762294
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide
CID 28631887
(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
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-methoxybenzamide
CID 94123444
(1R)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92714956
1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea
CID 98953347

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide (CID 92656068) is (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide is COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)c1.
What is the InChIKey of (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is RFSLFXTYEZZUIR-BVFVYWQFSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-19-14-20(2)17-30(16-19)13-7-12-29-27(32)26-23-8-5-6-9-24(23)28(33)31(26)18-21-15-22(34-3)10-11-25(21)35-4/h5-6,8-11,15,19-20,26H,7,12-14,16-18H2,1-4H3,(H,29,32)/t19-,20+,26-/m1/s1.
What are the key properties of (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide?
(1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 92656068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).