3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione

C25H25N3O4 — CID 10502807

IUPAC3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(oc5ccccc54)c3=O)CC21
InChIInChI=1S/C25H25N3O4/c1-31-20-8-4-6-16-17(20)10-9-15-13-27(14-19(15)16)11-12-28-24(29)23-22(26-25(28)30)18-5-2-3-7-21(18)32-23/h2-8,15,19H,9-14H2,1H3,(H,26,30)
InChIKeyBGHNZJFYSHXJFO-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.11
Rot. Bonds4

About 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione

3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione (PubChem CID 10502807) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
PubChem CID10502807
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(oc5ccccc54)c3=O)CC21
InChIInChI=1S/C25H25N3O4/c1-31-20-8-4-6-16-17(20)10-9-15-13-27(14-19(15)16)11-12-28-24(29)23-22(26-25(28)30)18-5-2-3-7-21(18)32-23/h2-8,15,19H,9-14H2,1H3,(H,26,30)
InChIKeyBGHNZJFYSHXJFO-UHFFFAOYSA-N
XLogP3.11
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione (CID 10502807) is 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione is COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(oc5ccccc54)c3=O)CC21.
What is the InChIKey of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BGHNZJFYSHXJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-31-20-8-4-6-16-17(20)10-9-15-13-27(14-19(15)16)11-12-28-24(29)23-22(26-25(28)30)18-5-2-3-7-21(18)32-23/h2-8,15,19H,9-14H2,1H3,(H,26,30).
What are the key properties of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione has a molecular weight of 431.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10502807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).