2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol

C17H21NO4 — CID 70870629

IUPAC2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol
SMILESOC1=CC2=C(CC1O)C1CC3=CCC(O)C(O)=C3CN1CC2
InChIInChI=1S/C17H21NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1,6,13-14,16,19-22H,2-5,7-8H2
InChIKeyQRXQMSMLKHNAAS-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.47
Rot. Bonds

About 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol

2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol (PubChem CID 70870629) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol.

Molecular Properties

Compound Name2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol
PubChem CID70870629
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol
SMILESOC1=CC2=C(CC1O)C1CC3=CCC(O)C(O)=C3CN1CC2
InChIInChI=1S/C17H21NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1,6,13-14,16,19-22H,2-5,7-8H2
InChIKeyQRXQMSMLKHNAAS-UHFFFAOYSA-N
XLogP1.47
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol?
The IUPAC name of 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol (CID 70870629) is 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol.
What is the SMILES notation for 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol?
The canonical SMILES for 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol is OC1=CC2=C(CC1O)C1CC3=CCC(O)C(O)=C3CN1CC2.
What is the InChIKey of 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol?
The InChIKey is QRXQMSMLKHNAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1,6,13-14,16,19-22H,2-5,7-8H2.
What are the key properties of 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol?
2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol has a molecular weight of 303.36 g/mol, XLogP of 1.47, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol is sourced from PubChem (CID 70870629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).