(3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one

C52H56N4O8 — CID 67579470

IUPAC(3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one
SMILESCCOc1ccc(CCC(OCc2cccnc2)[C@@H]2NC(=O)c3ccccc32)cc1OCC.COc1ccc(CCC(OCc2cccnc2)C2NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C27H30N2O4.C25H26N2O4/c1-3-31-23-13-11-19(16-25(23)32-4-2)12-14-24(33-18-20-8-7-15-28-17-20)26-21-9-5-6-10-22(21)27(30)29-26;1-29-21-11-9-17(14-23(21)30-2)10-12-22(31-16-18-6-5-13-26-15-18)24-19-7-3-4-8-20(19)25(28)27-24/h5-11,13,15-17,24,26H,3-4,12,14,18H2,1-2H3,(H,29,30);3-9,11,13-15,22,24H,10,12,16H2,1-2H3,(H,27,28)/t24?,26-;/m1./s1
InChIKeyBAIVFUKMFSWHQZ-PICYYWTMSA-N
MW865.04 g/mol
LogP8.98
Rot. Bonds20

About (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one

(3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one (PubChem CID 67579470) has the molecular formula C52H56N4O8 and a molecular weight of 865.04 g/mol. Its IUPAC name is (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one
PubChem CID67579470
Molecular FormulaC52H56N4O8
Molecular Weight865.04 g/mol
Exact Mass864.41
IUPAC Name(3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one
SMILESCCOc1ccc(CCC(OCc2cccnc2)[C@@H]2NC(=O)c3ccccc32)cc1OCC.COc1ccc(CCC(OCc2cccnc2)C2NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C27H30N2O4.C25H26N2O4/c1-3-31-23-13-11-19(16-25(23)32-4-2)12-14-24(33-18-20-8-7-15-28-17-20)26-21-9-5-6-10-22(21)27(30)29-26;1-29-21-11-9-17(14-23(21)30-2)10-12-22(31-16-18-6-5-13-26-15-18)24-19-7-3-4-8-20(19)25(28)27-24/h5-11,13,15-17,24,26H,3-4,12,14,18H2,1-2H3,(H,29,30);3-9,11,13-15,22,24H,10,12,16H2,1-2H3,(H,27,28)/t24?,26-;/m1./s1
InChIKeyBAIVFUKMFSWHQZ-PICYYWTMSA-N
XLogP8.98
TPSA139.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.04
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one (CID 67579470) is (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one is CCOc1ccc(CCC(OCc2cccnc2)[C@@H]2NC(=O)c3ccccc32)cc1OCC.COc1ccc(CCC(OCc2cccnc2)C2NC(=O)c3ccccc32)cc1OC.
What is the InChIKey of (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one?
The InChIKey is BAIVFUKMFSWHQZ-PICYYWTMSA-N. The full InChI is InChI=1S/C27H30N2O4.C25H26N2O4/c1-3-31-23-13-11-19(16-25(23)32-4-2)12-14-24(33-18-20-8-7-15-28-17-20)26-21-9-5-6-10-22(21)27(30)29-26;1-29-21-11-9-17(14-23(21)30-2)10-12-22(31-16-18-6-5-13-26-15-18)24-19-7-3-4-8-20(19)25(28)27-24/h5-11,13,15-17,24,26H,3-4,12,14,18H2,1-2H3,(H,29,30);3-9,11,13-15,22,24H,10,12,16H2,1-2H3,(H,27,28)/t24?,26-;/m1./s1.
What are the key properties of (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one?
(3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one has a molecular weight of 865.04 g/mol, XLogP of 8.98, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3,4-diethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one;3-[3-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethoxy)propyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 67579470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).