[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone

C29H31N3O5 — CID 170966621

IUPAC[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone
SMILESCOc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)c1)C2
InChIInChI=1S/C29H31N3O5/c1-30(2)11-12-37-23-9-7-20-15-31(17-22(20)13-23)29(35)24-14-19(8-10-26(24)33)28(34)32-16-21-5-4-6-27(36-3)25(21)18-32/h4-10,13-14,33H,11-12,15-18H2,1-3H3
InChIKeyKEJYOLFEKCMESC-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.65
Rot. Bonds7

About [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone

[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 170966621) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone
PubChem CID170966621
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone
SMILESCOc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)c1)C2
InChIInChI=1S/C29H31N3O5/c1-30(2)11-12-37-23-9-7-20-15-31(17-22(20)13-23)29(35)24-14-19(8-10-26(24)33)28(34)32-16-21-5-4-6-27(36-3)25(21)18-32/h4-10,13-14,33H,11-12,15-18H2,1-3H3
InChIKeyKEJYOLFEKCMESC-UHFFFAOYSA-N
XLogP3.65
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-Amino-propoxy)-1,3-dihydro-isoindol-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)-methanone
CID 11955509
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955597
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955598
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(2,2-dimethylpropylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955769
[5-[2-(Cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 11955813
4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one
CID 164626051
(2,4-Dihydroxy-5-isopropylphenyl)[4-(2-dimethylaminoethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955513
(2,4-Dihydroxy-5-isopropyl-phenyl)-[4-(3-morpholin-4-yl-propoxy)-1,3-dihydro-isoindol-2-yl]methanone
CID 11955551
[5-(2-Aminoethoxy)-1,3-dihydro-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]methanone
CID 11955717
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxyisoindole-1,3-dione
CID 19363420
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxy-2,3-dihydroisoindol-1-one
CID 19363480

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone (CID 170966621) is [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone is COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)c1)C2.
What is the InChIKey of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is KEJYOLFEKCMESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-30(2)11-12-37-23-9-7-20-15-31(17-22(20)13-23)29(35)24-14-19(8-10-26(24)33)28(34)32-16-21-5-4-6-27(36-3)25(21)18-32/h4-10,13-14,33H,11-12,15-18H2,1-3H3.
What are the key properties of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone?
[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 501.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 170966621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).