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

C17H17NO2 — CID 42056106

IUPAC(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESc1ccc([C@@H]2NCCc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C17H17NO2/c1-2-4-12(5-3-1)17-14-11-16-15(19-8-9-20-16)10-13(14)6-7-18-17/h1-5,10-11,17-18H,6-9H2/t17-/m0/s1
InChIKeySMOKRLYMPVJFHB-KRWDZBQOSA-N
MW267.33 g/mol
LogP2.69
Rot. Bonds1

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

(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 42056106) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID42056106
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESc1ccc([C@@H]2NCCc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C17H17NO2/c1-2-4-12(5-3-1)17-14-11-16-15(19-8-9-20-16)10-13(14)6-7-18-17/h1-5,10-11,17-18H,6-9H2/t17-/m0/s1
InChIKeySMOKRLYMPVJFHB-KRWDZBQOSA-N
XLogP2.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3918709
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
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
N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine
CID 4274536
(1S)-6-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 96956787
(1S)-6-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 42054854
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543748
6-methoxy-7-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 142814527
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
2-[4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenoxy]-N,N-dimethylethanamine
CID 3943467

Frequently Asked Questions

What is the IUPAC name of (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (CID 42056106) is (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is c1ccc([C@@H]2NCCc3cc4c(cc32)OCCO4)cc1.
What is the InChIKey of (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is SMOKRLYMPVJFHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-4-12(5-3-1)17-14-11-16-15(19-8-9-20-16)10-13(14)6-7-18-17/h1-5,10-11,17-18H,6-9H2/t17-/m0/s1.
What are the key properties of (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 267.33 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 42056106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).