7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline

C17H19NO4 — CID 25058395

IUPAC7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1nc(CCO[C@H]2CCCCO2)cc2cc3c(cc12)OCO3
InChIInChI=1S/C17H19NO4/c1-2-5-19-17(3-1)20-6-4-14-7-12-8-15-16(22-11-21-15)9-13(12)10-18-14/h7-10,17H,1-6,11H2/t17-/m0/s1
InChIKeyRPVJCUALGUABSP-KRWDZBQOSA-N
MW301.34 g/mol
LogP3.05
Rot. Bonds4

About 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline

7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 25058395) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID25058395
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1nc(CCO[C@H]2CCCCO2)cc2cc3c(cc12)OCO3
InChIInChI=1S/C17H19NO4/c1-2-5-19-17(3-1)20-6-4-14-7-12-8-15-16(22-11-21-15)9-13(12)10-18-14/h7-10,17H,1-6,11H2/t17-/m0/s1
InChIKeyRPVJCUALGUABSP-KRWDZBQOSA-N
XLogP3.05
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline (CID 25058395) is 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline is c1nc(CCO[C@H]2CCCCO2)cc2cc3c(cc12)OCO3.
What is the InChIKey of 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is RPVJCUALGUABSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-5-19-17(3-1)20-6-4-14-7-12-8-15-16(22-11-21-15)9-13(12)10-18-14/h7-10,17H,1-6,11H2/t17-/m0/s1.
What are the key properties of 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline?
7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 301.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2S)-oxan-2-yl]oxyethyl]-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 25058395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).