(3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C24H24N4O5 — CID 102583431

IUPAC(3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCOc1ccc(-c2nc3ccccc3c3c2nnn3C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C24H24N4O5/c1-24(2)32-22-21(29)17(31-23(22)33-24)12-28-20-15-6-4-5-7-16(15)25-18(19(20)26-27-28)13-8-10-14(30-3)11-9-13/h4-11,17,21-23,29H,12H2,1-3H3/t17-,21+,22-,23-/m1/s1
InChIKeyGTDQJLCKKRNSMK-FJTGNWTPSA-N
MW448.48 g/mol
LogP2.89
Rot. Bonds4

About (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 102583431) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID102583431
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCOc1ccc(-c2nc3ccccc3c3c2nnn3C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C24H24N4O5/c1-24(2)32-22-21(29)17(31-23(22)33-24)12-28-20-15-6-4-5-7-16(15)25-18(19(20)26-27-28)13-8-10-14(30-3)11-9-13/h4-11,17,21-23,29H,12H2,1-3H3/t17-,21+,22-,23-/m1/s1
InChIKeyGTDQJLCKKRNSMK-FJTGNWTPSA-N
XLogP2.89
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 102583431) is (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is COc1ccc(-c2nc3ccccc3c3c2nnn3C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is GTDQJLCKKRNSMK-FJTGNWTPSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-24(2)32-22-21(29)17(31-23(22)33-24)12-28-20-15-6-4-5-7-16(15)25-18(19(20)26-27-28)13-8-10-14(30-3)11-9-13/h4-11,17,21-23,29H,12H2,1-3H3/t17-,21+,22-,23-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 448.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[[4-(4-methoxyphenyl)triazolo[4,5-c]quinolin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 102583431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).