3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline

C21H29NO2 — CID 23467857

IUPAC3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
SMILESCOc1cccc2c1OC1C(C)CCC3CN(CC4CC4)CCC231
InChIInChI=1S/C21H29NO2/c1-14-6-9-16-13-22(12-15-7-8-15)11-10-21(16)17-4-3-5-18(23-2)19(17)24-20(14)21/h3-5,14-16,20H,6-13H2,1-2H3
InChIKeySISNPOMIDLCCCB-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.86
Rot. Bonds3

About 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline

3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline (PubChem CID 23467857) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
PubChem CID23467857
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
SMILESCOc1cccc2c1OC1C(C)CCC3CN(CC4CC4)CCC231
InChIInChI=1S/C21H29NO2/c1-14-6-9-16-13-22(12-15-7-8-15)11-10-21(16)17-4-3-5-18(23-2)19(17)24-20(14)21/h3-5,14-16,20H,6-13H2,1-2H3
InChIKeySISNPOMIDLCCCB-UHFFFAOYSA-N
XLogP3.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
The IUPAC name of 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline (CID 23467857) is 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline.
What is the SMILES notation for 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
The canonical SMILES for 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline is COc1cccc2c1OC1C(C)CCC3CN(CC4CC4)CCC231.
What is the InChIKey of 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
The InChIKey is SISNPOMIDLCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-14-6-9-16-13-22(12-15-7-8-15)11-10-21(16)17-4-3-5-18(23-2)19(17)24-20(14)21/h3-5,14-16,20H,6-13H2,1-2H3.
What are the key properties of 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline?
3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline has a molecular weight of 327.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-9-methoxy-7-methyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 23467857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).