2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C20H25NO2 — CID 85101194

IUPAC2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc2c1CCC1CN(CCCc3ccco3)CC21
InChIInChI=1S/C20H25NO2/c1-22-20-8-2-7-17-18(20)10-9-15-13-21(14-19(15)17)11-3-5-16-6-4-12-23-16/h2,4,6-8,12,15,19H,3,5,9-11,13-14H2,1H3
InChIKeyCBTZUCJOPMIDGX-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.88
Rot. Bonds5

About 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 85101194) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID85101194
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc2c1CCC1CN(CCCc3ccco3)CC21
InChIInChI=1S/C20H25NO2/c1-22-20-8-2-7-17-18(20)10-9-15-13-21(14-19(15)17)11-3-5-16-6-4-12-23-16/h2,4,6-8,12,15,19H,3,5,9-11,13-14H2,1H3
InChIKeyCBTZUCJOPMIDGX-UHFFFAOYSA-N
XLogP3.88
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole with MolForge

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Related Compounds

(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10040293
N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
CID 10526419
(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54374242
3-[2-[(3aS,9bS)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 102005126
3-[3-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10601380
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10614708
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
1-[3-(furan-2-yl)propyl]piperidine
CID 162740839
3-[2-[(3aS,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
CID 10648541
(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride
CID 10847615
1-[1-[3-(furan-2-yl)propyl]azetidin-3-yl]-2-methylpiperidine
CID 91840192

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 85101194) is 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1cccc2c1CCC1CN(CCCc3ccco3)CC21.
What is the InChIKey of 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is CBTZUCJOPMIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-22-20-8-2-7-17-18(20)10-9-15-13-21(14-19(15)17)11-3-5-16-6-4-12-23-16/h2,4,6-8,12,15,19H,3,5,9-11,13-14H2,1H3.
What are the key properties of 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 311.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 85101194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).