2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione

C22H27N3O4 — CID 57183258

IUPAC2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(C(C)C(C)(N)CCCc1cccnc1)C2=O
InChIInChI=1S/C22H27N3O4/c1-14(22(2,23)11-5-7-15-8-6-12-24-13-15)25-20(26)16-9-10-17(28-3)19(29-4)18(16)21(25)27/h6,8-10,12-14H,5,7,11,23H2,1-4H3
InChIKeyJAXRSBSRRLZEBS-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.82
Rot. Bonds8

About 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione

2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione (PubChem CID 57183258) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione
PubChem CID57183258
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(C(C)C(C)(N)CCCc1cccnc1)C2=O
InChIInChI=1S/C22H27N3O4/c1-14(22(2,23)11-5-7-15-8-6-12-24-13-15)25-20(26)16-9-10-17(28-3)19(29-4)18(16)21(25)27/h6,8-10,12-14H,5,7,11,23H2,1-4H3
InChIKeyJAXRSBSRRLZEBS-UHFFFAOYSA-N
XLogP2.82
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylhexyl)pyridine
CID 54117003
trimethoxy(2-pyridin-3-ylethyl)silane
CID 59906767
2-(2,3-dimethoxyphenyl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
CID 3857422
3-(5-methylhexyl)pyridine
CID 54316004
N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide
CID 54410484
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
6,7,8-trimethoxy-3-(2-pyridin-3-ylethyl)quinazolin-4-one
CID 171916232
tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate
CID 56982223
4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide
CID 67140614
N-(2-pyridin-3-ylethyl)-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857590
(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(6-pyridin-3-ylhexyl)propanamide
CID 70466593
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylethanamine
CID 63625517

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione (CID 57183258) is 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(C(C)C(C)(N)CCCc1cccnc1)C2=O.
What is the InChIKey of 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione?
The InChIKey is JAXRSBSRRLZEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(22(2,23)11-5-7-15-8-6-12-24-13-15)25-20(26)16-9-10-17(28-3)19(29-4)18(16)21(25)27/h6,8-10,12-14H,5,7,11,23H2,1-4H3.
What are the key properties of 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione?
2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione has a molecular weight of 397.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 57183258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).