6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C31H36N4O2S2 — CID 121395145

IUPAC6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCN(C5CCCCC5)C4)cc2S3)[nH]1
InChIInChI=1S/C31H36N4O2S2/c36-30-19-24(34-13-15-37-16-14-34)18-26(33-30)25-7-4-8-28-31(25)39-27-10-9-21(17-29(27)38-28)32-22-11-12-35(20-22)23-5-2-1-3-6-23/h4,7-10,17-19,22-23,32H,1-3,5-6,11-16,20H2,(H,33,36)
InChIKeyHLMITWYFZUGPFU-UHFFFAOYSA-N
MW560.79 g/mol
LogP6.31
Rot. Bonds5

About 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121395145) has the molecular formula C31H36N4O2S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121395145
Molecular FormulaC31H36N4O2S2
Molecular Weight560.79 g/mol
Exact Mass560.23
IUPAC Name6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCN(C5CCCCC5)C4)cc2S3)[nH]1
InChIInChI=1S/C31H36N4O2S2/c36-30-19-24(34-13-15-37-16-14-34)18-26(33-30)25-7-4-8-28-31(25)39-27-10-9-21(17-29(27)38-28)32-22-11-12-35(20-22)23-5-2-1-3-6-23/h4,7-10,17-19,22-23,32H,1-3,5-6,11-16,20H2,(H,33,36)
InChIKeyHLMITWYFZUGPFU-UHFFFAOYSA-N
XLogP6.31
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[7-[(1-methylpiperidin-4-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 154407591
6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one
CID 158260107
6-[7-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-(piperidin-4-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 161176338
6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394567
6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394520
4-morpholin-4-yl-6-[7-(2-morpholin-4-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394899
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121394224
6-[7-(2-aminoanilino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393836
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394592
4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121393816
6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394369
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395173

Frequently Asked Questions

What is the IUPAC name of 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121395145) is 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCN(C5CCCCC5)C4)cc2S3)[nH]1.
What is the InChIKey of 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is HLMITWYFZUGPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S2/c36-30-19-24(34-13-15-37-16-14-34)18-26(33-30)25-7-4-8-28-31(25)39-27-10-9-21(17-29(27)38-28)32-22-11-12-35(20-22)23-5-2-1-3-6-23/h4,7-10,17-19,22-23,32H,1-3,5-6,11-16,20H2,(H,33,36).
What are the key properties of 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 560.79 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(1-cyclohexylpyrrolidin-3-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121395145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).