6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C29H34N4O3S2 — CID 121394369

IUPAC6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESC[C@@H]1CN(CCNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)C[C@H](C)O1
InChIInChI=1S/C29H34N4O3S2/c1-19-17-32(18-20(2)36-19)9-8-30-21-6-7-25-27(14-21)37-26-5-3-4-23(29(26)38-25)24-15-22(16-28(34)31-24)33-10-12-35-13-11-33/h3-7,14-16,19-20,30H,8-13,17-18H2,1-2H3,(H,31,34)/t19-,20+
InChIKeyPUZZMLQJLKDXSO-BGYRXZFFSA-N
MW550.75 g/mol
LogP5.02
Rot. Bonds6

About 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121394369) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121394369
Molecular FormulaC29H34N4O3S2
Molecular Weight550.75 g/mol
Exact Mass550.21
IUPAC Name6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESC[C@@H]1CN(CCNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)C[C@H](C)O1
InChIInChI=1S/C29H34N4O3S2/c1-19-17-32(18-20(2)36-19)9-8-30-21-6-7-25-27(14-21)37-26-5-3-4-23(29(26)38-25)24-15-22(16-28(34)31-24)33-10-12-35-13-11-33/h3-7,14-16,19-20,30H,8-13,17-18H2,1-2H3,(H,31,34)/t19-,20+
InChIKeyPUZZMLQJLKDXSO-BGYRXZFFSA-N
XLogP5.02
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one with MolForge

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Related Compounds

4-morpholin-4-yl-6-[7-(2-morpholin-4-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394899
6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393966
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394592
6-[7-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394520
6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468132
6-[7-[(1-methylpiperidin-4-yl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 154407591
6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468101
6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394567
4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121393816
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395173
6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 155132231
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121394224

Frequently Asked Questions

What is the IUPAC name of 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121394369) is 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is C[C@@H]1CN(CCNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)C[C@H](C)O1.
What is the InChIKey of 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is PUZZMLQJLKDXSO-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-19-17-32(18-20(2)36-19)9-8-30-21-6-7-25-27(14-21)37-26-5-3-4-23(29(26)38-25)24-15-22(16-28(34)31-24)33-10-12-35-13-11-33/h3-7,14-16,19-20,30H,8-13,17-18H2,1-2H3,(H,31,34)/t19-,20+.
What are the key properties of 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 550.75 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121394369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).