(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C19H24N2O3 — CID 178088984

IUPAC(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CCc3ccc4ccc(N)nc4c3)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H24N2O3/c1-19(2)23-17-13(10-15(22)18(17)24-19)6-4-11-3-5-12-7-8-16(20)21-14(12)9-11/h3,5,7-9,13,15,17-18,22H,4,6,10H2,1-2H3,(H2,20,21)/t13-,15-,17+,18-/m0/s1
InChIKeyGFXDEMWGYABPQX-PLYYQAHHSA-N
MW328.41 g/mol
LogP2.65
Rot. Bonds3

About (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 178088984) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID178088984
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CCc3ccc4ccc(N)nc4c3)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H24N2O3/c1-19(2)23-17-13(10-15(22)18(17)24-19)6-4-11-3-5-12-7-8-16(20)21-14(12)9-11/h3,5,7-9,13,15,17-18,22H,4,6,10H2,1-2H3,(H2,20,21)/t13-,15-,17+,18-/m0/s1
InChIKeyGFXDEMWGYABPQX-PLYYQAHHSA-N
XLogP2.65
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 178088984) is (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@@H](CCc3ccc4ccc(N)nc4c3)C[C@H](O)[C@@H]2O1.
What is the InChIKey of (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is GFXDEMWGYABPQX-PLYYQAHHSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2)23-17-13(10-15(22)18(17)24-19)6-4-11-3-5-12-7-8-16(20)21-14(12)9-11/h3,5,7-9,13,15,17-18,22H,4,6,10H2,1-2H3,(H2,20,21)/t13-,15-,17+,18-/m0/s1.
What are the key properties of (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 328.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 178088984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).