(4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine

C23H28N2O2 — CID 139066052

IUPAC(4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine
SMILESc1ccc(N[C@@H]2c3ccccc3O[C@@]3(N4CCOCC4)CCCC[C@@H]23)cc1
InChIInChI=1S/C23H28N2O2/c1-2-8-18(9-3-1)24-22-19-10-4-5-12-21(19)27-23(13-7-6-11-20(22)23)25-14-16-26-17-15-25/h1-5,8-10,12,20,22,24H,6-7,11,13-17H2/t20-,22+,23-/m0/s1
InChIKeyVEGDCMWLDQSFTR-WWNPGLIZSA-N
MW364.49 g/mol
LogP4.45
Rot. Bonds3

About (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine

(4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine (PubChem CID 139066052) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine.

Molecular Properties

Compound Name(4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine
PubChem CID139066052
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine
SMILESc1ccc(N[C@@H]2c3ccccc3O[C@@]3(N4CCOCC4)CCCC[C@@H]23)cc1
InChIInChI=1S/C23H28N2O2/c1-2-8-18(9-3-1)24-22-19-10-4-5-12-21(19)27-23(13-7-6-11-20(22)23)25-14-16-26-17-15-25/h1-5,8-10,12,20,22,24H,6-7,11,13-17H2/t20-,22+,23-/m0/s1
InChIKeyVEGDCMWLDQSFTR-WWNPGLIZSA-N
XLogP4.45
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine?
The IUPAC name of (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine (CID 139066052) is (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine.
What is the SMILES notation for (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine?
The canonical SMILES for (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine is c1ccc(N[C@@H]2c3ccccc3O[C@@]3(N4CCOCC4)CCCC[C@@H]23)cc1.
What is the InChIKey of (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine?
The InChIKey is VEGDCMWLDQSFTR-WWNPGLIZSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-2-8-18(9-3-1)24-22-19-10-4-5-12-21(19)27-23(13-7-6-11-20(22)23)25-14-16-26-17-15-25/h1-5,8-10,12,20,22,24H,6-7,11,13-17H2/t20-,22+,23-/m0/s1.
What are the key properties of (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine?
(4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine has a molecular weight of 364.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine is sourced from PubChem (CID 139066052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).