6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

C16H21NO3 — CID 107137740

IUPAC6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESc1c2c(cc3c1OCCO3)C(C1CCCOC1)NCC2
InChIInChI=1S/C16H21NO3/c1-2-12(10-18-5-1)16-13-9-15-14(19-6-7-20-15)8-11(13)3-4-17-16/h8-9,12,16-17H,1-7,10H2
InChIKeyBUPYYAIBGHXNHT-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.07
Rot. Bonds1

About 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 107137740) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID107137740
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESc1c2c(cc3c1OCCO3)C(C1CCCOC1)NCC2
InChIInChI=1S/C16H21NO3/c1-2-12(10-18-5-1)16-13-9-15-14(19-6-7-20-15)8-11(13)3-4-17-16/h8-9,12,16-17H,1-7,10H2
InChIKeyBUPYYAIBGHXNHT-UHFFFAOYSA-N
XLogP2.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline with MolForge

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Related Compounds

7-methoxy-1-(oxan-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 107137752
1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 83352811
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
6-(2,5-dimethoxy-4-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3382144
3,6,7,8,9,10-hexahydro-2H-cyclohepta[g][1,4]benzodioxin-6-ol
CID 62736373
5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 83705398
6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106780848
6,7-dimethoxy-1-piperidin-3-yl-1,2,3,4-tetrahydroisoquinoline
CID 71422083
6-[(3,4-dimethoxyphenyl)methyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 22643361
4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol
CID 5028165
6-(6-methyl-2-pyridinyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 5094408

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (CID 107137740) is 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is c1c2c(cc3c1OCCO3)C(C1CCCOC1)NCC2.
What is the InChIKey of 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is BUPYYAIBGHXNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-12(10-18-5-1)16-13-9-15-14(19-6-7-20-15)8-11(13)3-4-17-16/h8-9,12,16-17H,1-7,10H2.
What are the key properties of 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 275.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-3-yl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 107137740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).