2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one

C29H30N2O5S — CID 162659579

IUPAC2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one
SMILESO=c1cc(-c2cccc3c2Sc2ccc(OCCN4C[C@H]5C[C@@H]4CO5)cc2C3)oc(N2CCOCC2)c1
InChIInChI=1S/C29H30N2O5S/c32-22-15-26(36-28(16-22)30-6-9-33-10-7-30)25-3-1-2-19-12-20-13-23(4-5-27(20)37-29(19)25)34-11-8-31-17-24-14-21(31)18-35-24/h1-5,13,15-16,21,24H,6-12,14,17-18H2/t21-,24-/m1/s1
InChIKeyFMAIGHDZPIKVKX-ZJSXRUAMSA-N
MW518.64 g/mol
LogP4.05
Rot. Bonds6

About 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one

2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one (PubChem CID 162659579) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one
PubChem CID162659579
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one
SMILESO=c1cc(-c2cccc3c2Sc2ccc(OCCN4C[C@H]5C[C@@H]4CO5)cc2C3)oc(N2CCOCC2)c1
InChIInChI=1S/C29H30N2O5S/c32-22-15-26(36-28(16-22)30-6-9-33-10-7-30)25-3-1-2-19-12-20-13-23(4-5-27(20)37-29(19)25)34-11-8-31-17-24-14-21(31)18-35-24/h1-5,13,15-16,21,24H,6-12,14,17-18H2/t21-,24-/m1/s1
InChIKeyFMAIGHDZPIKVKX-ZJSXRUAMSA-N
XLogP4.05
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one with MolForge

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Related Compounds

2-[(2S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide
CID 89223086
CID 89020313
CID 89020313
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide;3-(4-methylpiperazin-1-yl)-N-[6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthren-2-yl]propanamide;3-(4-methylpiperazin-1-yl)-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]propanamide;N-[6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthren-2-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanamide
CID 162205785
2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one
CID 22139452
sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate
CID 23662742
2-[7-[[4-(4-methylpiperazin-1-yl)-2-oxobutyl]amino]thianthren-1-yl]-6-morpholin-4-ylpyran-4-one
CID 153343108
2-morpholin-4-yl-6-[4-(2-piperidin-4-ylethoxy)phenyl]pyran-4-one
CID 88511155
4-[2-methoxy-6-(7-methoxy-9H-thioxanthen-4-yl)-4-pyridinyl]morpholine
CID 164614961
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9,10-dihydroanthracen-2-yl]acetamide
CID 166570954
2-morpholin-4-yl-6-phenylpyran-4-one
CID 10923175
2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane
CID 144862282
2-[3-(2-morpholin-4-yl-4-oxochromen-7-yl)oxypropyl]isoindole-1,3-dione
CID 11676414

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one?
The IUPAC name of 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one (CID 162659579) is 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one.
What is the SMILES notation for 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one?
The canonical SMILES for 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one is O=c1cc(-c2cccc3c2Sc2ccc(OCCN4C[C@H]5C[C@@H]4CO5)cc2C3)oc(N2CCOCC2)c1.
What is the InChIKey of 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one?
The InChIKey is FMAIGHDZPIKVKX-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H30N2O5S/c32-22-15-26(36-28(16-22)30-6-9-33-10-7-30)25-3-1-2-19-12-20-13-23(4-5-27(20)37-29(19)25)34-11-8-31-17-24-14-21(31)18-35-24/h1-5,13,15-16,21,24H,6-12,14,17-18H2/t21-,24-/m1/s1.
What are the key properties of 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one?
2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one has a molecular weight of 518.64 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-[7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-9H-thioxanthen-4-yl]pyran-4-one is sourced from PubChem (CID 162659579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).