5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline

C20H23NO — CID 70463034

IUPAC5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline
SMILESCOc1ccc(C2Cc3ccccc3C3CNCCC23)cc1
InChIInChI=1S/C20H23NO/c1-22-16-8-6-14(7-9-16)19-12-15-4-2-3-5-17(15)20-13-21-11-10-18(19)20/h2-9,18-21H,10-13H2,1H3
InChIKeyCQEYWCOXQNFDQC-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.73
Rot. Bonds2

About 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline

5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline (PubChem CID 70463034) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline
PubChem CID70463034
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline
SMILESCOc1ccc(C2Cc3ccccc3C3CNCCC23)cc1
InChIInChI=1S/C20H23NO/c1-22-16-8-6-14(7-9-16)19-12-15-4-2-3-5-17(15)20-13-21-11-10-18(19)20/h2-9,18-21H,10-13H2,1H3
InChIKeyCQEYWCOXQNFDQC-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline?
The IUPAC name of 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline (CID 70463034) is 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline?
The canonical SMILES for 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline is COc1ccc(C2Cc3ccccc3C3CNCCC23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline?
The InChIKey is CQEYWCOXQNFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-22-16-8-6-14(7-9-16)19-12-15-4-2-3-5-17(15)20-13-21-11-10-18(19)20/h2-9,18-21H,10-13H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline?
5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline has a molecular weight of 293.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]isoquinoline is sourced from PubChem (CID 70463034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).