(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol

C20H20ClN3O3 — CID 67950123

IUPAC(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CC[C@H](O)C[C@@H]12
InChIInChI=1S/C20H20ClN3O3/c21-13-5-12(8-23-9-13)11-1-3-17-15(6-11)20(10-26-19(22)24-20)16-7-14(25)2-4-18(16)27-17/h1,3,5-6,8-9,14,16,18,25H,2,4,7,10H2,(H2,22,24)/t14-,16-,18-,20-/m0/s1
InChIKeyRNVRMARPMAJWBJ-QQDKQVRDSA-N
MW385.85 g/mol
LogP2.86
Rot. Bonds1

About (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol

(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol (PubChem CID 67950123) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol.

Molecular Properties

Compound Name(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
PubChem CID67950123
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CC[C@H](O)C[C@@H]12
InChIInChI=1S/C20H20ClN3O3/c21-13-5-12(8-23-9-13)11-1-3-17-15(6-11)20(10-26-19(22)24-20)16-7-14(25)2-4-18(16)27-17/h1,3,5-6,8-9,14,16,18,25H,2,4,7,10H2,(H2,22,24)/t14-,16-,18-,20-/m0/s1
InChIKeyRNVRMARPMAJWBJ-QQDKQVRDSA-N
XLogP2.86
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol with MolForge

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Related Compounds

(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67950215
(4aS,9aR)-7-(5-chloro-3-pyridinyl)-2-(cyclopropylmethoxy)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67970870
(4aS,10S,10aS)-8-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67971208
(2S,4aS,9aR)-2'-amino-7-(3,5-difluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67970558
7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950034
(4aR,5R,10aR)-7-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950241
(3S,4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67971178
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)-4a-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950145
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950064
5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950065

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
The IUPAC name of (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol (CID 67950123) is (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol.
What is the SMILES notation for (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
The canonical SMILES for (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol is NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CC[C@H](O)C[C@@H]12.
What is the InChIKey of (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
The InChIKey is RNVRMARPMAJWBJ-QQDKQVRDSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-13-5-12(8-23-9-13)11-1-3-17-15(6-11)20(10-26-19(22)24-20)16-7-14(25)2-4-18(16)27-17/h1,3,5-6,8-9,14,16,18,25H,2,4,7,10H2,(H2,22,24)/t14-,16-,18-,20-/m0/s1.
What are the key properties of (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol has a molecular weight of 385.85 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol is sourced from PubChem (CID 67950123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).