2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine

C22H24N2O3S — CID 45235335

IUPAC2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine
SMILESCC1(C)CC(NCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)CCO1
InChIInChI=1S/C22H24N2O3S/c1-22(2)10-17(3-5-27-22)23-11-16-7-15-8-19-20(26-13-25-19)9-18(15)24-21(16)14-4-6-28-12-14/h4,6-9,12,17,23H,3,5,10-11,13H2,1-2H3
InChIKeyLXEDHVKUZFKEHV-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.74
Rot. Bonds4

About 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine

2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine (PubChem CID 45235335) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine
PubChem CID45235335
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine
SMILESCC1(C)CC(NCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)CCO1
InChIInChI=1S/C22H24N2O3S/c1-22(2)10-17(3-5-27-22)23-11-16-7-15-8-19-20(26-13-25-19)9-18(15)24-21(16)14-4-6-28-12-14/h4,6-9,12,17,23H,3,5,10-11,13H2,1-2H3
InChIKeyLXEDHVKUZFKEHV-UHFFFAOYSA-N
XLogP4.74
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine?
The IUPAC name of 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine (CID 45235335) is 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine?
The canonical SMILES for 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine is CC1(C)CC(NCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)CCO1.
What is the InChIKey of 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine?
The InChIKey is LXEDHVKUZFKEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-22(2)10-17(3-5-27-22)23-11-16-7-15-8-19-20(26-13-25-19)9-18(15)24-21(16)14-4-6-28-12-14/h4,6-9,12,17,23H,3,5,10-11,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine?
2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine has a molecular weight of 396.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]oxan-4-amine is sourced from PubChem (CID 45235335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).