(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide

C30H33N3O3 — CID 70466593

IUPAC(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide
SMILESCc1cccc(C)c1N(CCCCCCc1cccnc1)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H33N3O3/c1-21-12-10-13-22(2)27(21)32(19-9-5-4-6-14-24-15-11-18-31-20-24)28(34)23(3)33-29(35)25-16-7-8-17-26(25)30(33)36/h7-8,10-13,15-18,20,23H,4-6,9,14,19H2,1-3H3/t23-/m0/s1
InChIKeyJZNNDWFYNSXMAO-QHCPKHFHSA-N
MW483.61 g/mol
LogP5.52
Rot. Bonds10

About (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide

(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide (PubChem CID 70466593) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide
PubChem CID70466593
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide
SMILESCc1cccc(C)c1N(CCCCCCc1cccnc1)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H33N3O3/c1-21-12-10-13-22(2)27(21)32(19-9-5-4-6-14-24-15-11-18-31-20-24)28(34)23(3)33-29(35)25-16-7-8-17-26(25)30(33)36/h7-8,10-13,15-18,20,23H,4-6,9,14,19H2,1-3H3/t23-/m0/s1
InChIKeyJZNNDWFYNSXMAO-QHCPKHFHSA-N
XLogP5.52
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-amino-N-(2,6-dimethylphenyl)-N-(5-pyridin-3-ylpentyl)butanamide
CID 14851595
2-amino-N-(2,6-dimethylphenyl)-N-(2-pyridin-3-ylethyl)propanamide
CID 14851624
(2R)-2-amino-N-(2,6-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 10073011
4-pyridin-3-yl-N-(5-pyridin-3-ylpentyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 14851656
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-amino-N-(3,5-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
CID 70464234
N-(2,6-dimethylphenyl)-2-imidazol-1-yl-N-(6-imidazol-1-ylhexyl)propanamide
CID 14851645
2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 108533130
5-[4-(2-methylphenyl)phenyl]-1-pyridin-3-ylpentan-2-one
CID 147437155
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900265
2-amino-N-(2,6-dimethylphenyl)-N-(2-pyridin-4-ylethyl)propanamide
CID 14851626

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide (CID 70466593) is (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide is Cc1cccc(C)c1N(CCCCCCc1cccnc1)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide?
The InChIKey is JZNNDWFYNSXMAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-21-12-10-13-22(2)27(21)32(19-9-5-4-6-14-24-15-11-18-31-20-24)28(34)23(3)33-29(35)25-16-7-8-17-26(25)30(33)36/h7-8,10-13,15-18,20,23H,4-6,9,14,19H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide?
(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide has a molecular weight of 483.61 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide is sourced from PubChem (CID 70466593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).