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5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione

C28H32N2O5 — CID 123936106

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione
SMILESO=C1CCC(=O)C(N2Cc3c(OCc4ccc(OCCN5CCCC5)cc4)cccc3C2=O)CC1
InChIInChI=1S/C28H32N2O5/c31-21-8-12-25(26(32)13-9-21)30-18-24-23(28(30)33)4-3-5-27(24)35-19-20-6-10-22(11-7-20)34-17-16-29-14-1-2-15-29/h3-7,10-11,25H,1-2,8-9,12-19H2
InChIKeyKPGJQXGYLHRWEU-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.78
Rot. Bonds8

About 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione

5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione (PubChem CID 123936106) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione.

Molecular Properties

Compound Name5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione
PubChem CID123936106
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione
SMILESO=C1CCC(=O)C(N2Cc3c(OCc4ccc(OCCN5CCCC5)cc4)cccc3C2=O)CC1
InChIInChI=1S/C28H32N2O5/c31-21-8-12-25(26(32)13-9-21)30-18-24-23(28(30)33)4-3-5-27(24)35-19-20-6-10-22(11-7-20)34-17-16-29-14-1-2-15-29/h3-7,10-11,25H,1-2,8-9,12-19H2
InChIKeyKPGJQXGYLHRWEU-UHFFFAOYSA-N
XLogP3.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione?
The IUPAC name of 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione (CID 123936106) is 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione.
What is the SMILES notation for 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione?
The canonical SMILES for 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione is O=C1CCC(=O)C(N2Cc3c(OCc4ccc(OCCN5CCCC5)cc4)cccc3C2=O)CC1.
What is the InChIKey of 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione?
The InChIKey is KPGJQXGYLHRWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c31-21-8-12-25(26(32)13-9-21)30-18-24-23(28(30)33)4-3-5-27(24)35-19-20-6-10-22(11-7-20)34-17-16-29-14-1-2-15-29/h3-7,10-11,25H,1-2,8-9,12-19H2.
What are the key properties of 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione?
5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione has a molecular weight of 476.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione is sourced from PubChem (CID 123936106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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