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

C28H29N3O4 — CID 170966626

IUPAC1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone
SMILESCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4ccccc4C3)ccc1O)C2
InChIInChI=1S/C28H29N3O4/c1-29(2)11-12-35-24-9-7-22-17-31(18-23(22)13-24)28(34)25-14-19(8-10-26(25)32)27(33)30-15-20-5-3-4-6-21(20)16-30/h3-10,13-14,32H,11-12,15-18H2,1-2H3
InChIKeyRPNMCQODNKZJSB-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.64
Rot. Bonds6

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

1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone (PubChem CID 170966626) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone
PubChem CID170966626
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone
SMILESCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4ccccc4C3)ccc1O)C2
InChIInChI=1S/C28H29N3O4/c1-29(2)11-12-35-24-9-7-22-17-31(18-23(22)13-24)28(34)25-14-19(8-10-26(25)32)27(33)30-15-20-5-3-4-6-21(20)16-30/h3-10,13-14,32H,11-12,15-18H2,1-2H3
InChIKeyRPNMCQODNKZJSB-UHFFFAOYSA-N
XLogP3.64
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone (CID 170966626) is 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone is CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4ccccc4C3)ccc1O)C2.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone?
The InChIKey is RPNMCQODNKZJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-29(2)11-12-35-24-9-7-22-17-31(18-23(22)13-24)28(34)25-14-19(8-10-26(25)32)27(33)30-15-20-5-3-4-6-21(20)16-30/h3-10,13-14,32H,11-12,15-18H2,1-2H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone?
1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone has a molecular weight of 471.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]methanone is sourced from PubChem (CID 170966626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).