(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

C20H20ClN3O3 — CID 67950202

IUPAC(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIInChI=1S/C20H20ClN3O3/c1-19-4-5-25-10-17(19)20(11-26-18(22)24-20)15-7-12(2-3-16(15)27-19)13-6-14(21)9-23-8-13/h2-3,6-9,17H,4-5,10-11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
InChIKeyRDZAVTLTLVWTMX-IHPCNDPISA-N
MW385.85 g/mol
LogP3.13
Rot. Bonds1

About (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67950202) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67950202
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIInChI=1S/C20H20ClN3O3/c1-19-4-5-25-10-17(19)20(11-26-18(22)24-20)15-7-12(2-3-16(15)27-19)13-6-14(21)9-23-8-13/h2-3,6-9,17H,4-5,10-11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
InChIKeyRDZAVTLTLVWTMX-IHPCNDPISA-N
XLogP3.13
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (CID 67950202) is (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2.
What is the InChIKey of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is RDZAVTLTLVWTMX-IHPCNDPISA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-19-4-5-25-10-17(19)20(11-26-18(22)24-20)15-7-12(2-3-16(15)27-19)13-6-14(21)9-23-8-13/h2-3,6-9,17H,4-5,10-11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1.
What are the key properties of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 385.85 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).