(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

C24H26ClN3O3 — CID 67970870

IUPAC(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
SMILESNC1=NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCC(OCC3CC3)C[C@@H]12
InChIInChI=1S/C24H26ClN3O3/c25-17-7-16(10-27-11-17)15-3-5-21-19(8-15)24(13-30-23(26)28-24)20-9-18(4-6-22(20)31-21)29-12-14-1-2-14/h3,5,7-8,10-11,14,18,20,22H,1-2,4,6,9,12-13H2,(H2,26,28)/t18?,20-,22-,24?/m0/s1
InChIKeyNPQITEAQEAOONQ-ZEDWRHOESA-N
MW439.94 g/mol
LogP4.30
Rot. Bonds4

About (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

(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 (PubChem CID 67970870) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67970870
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(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
SMILESNC1=NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCC(OCC3CC3)C[C@@H]12
InChIInChI=1S/C24H26ClN3O3/c25-17-7-16(10-27-11-17)15-3-5-21-19(8-15)24(13-30-23(26)28-24)20-9-18(4-6-22(20)31-21)29-12-14-1-2-14/h3,5,7-8,10-11,14,18,20,22H,1-2,4,6,9,12-13H2,(H2,26,28)/t18?,20-,22-,24?/m0/s1
InChIKeyNPQITEAQEAOONQ-ZEDWRHOESA-N
XLogP4.30
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436585
(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
(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
(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
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
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
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
(2S,4aS,9S,9aR)-2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67970940
3-(2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436601
(4aS,9aR)-7-bromo-2-ethoxyspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67607126
(2S,9aR)-2-ethoxy-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950250

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCC(OCC3CC3)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NPQITEAQEAOONQ-ZEDWRHOESA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-17-7-16(10-27-11-17)15-3-5-21-19(8-15)24(13-30-23(26)28-24)20-9-18(4-6-22(20)31-21)29-12-14-1-2-14/h3,5,7-8,10-11,14,18,20,22H,1-2,4,6,9,12-13H2,(H2,26,28)/t18?,20-,22-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.94 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67970870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).