4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C25H31N5O2S — CID 91069407

IUPAC4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(C)C
InChIInChI=1S/C25H31N5O2S/c1-25(2)13-18-20(14-30(25)21(32)11-8-12-29(3)4)33-24-22(18)23(26-16-27-24)28-19(15-31)17-9-6-5-7-10-17/h5-11,16,19,31H,12-15H2,1-4H3,(H,26,27,28)/t19-/m1/s1
InChIKeyRKGGPGJSMLVBEB-LJQANCHMSA-N
MW465.62 g/mol
LogP3.62
Rot. Bonds7

About 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 91069407) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID91069407
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(C)C
InChIInChI=1S/C25H31N5O2S/c1-25(2)13-18-20(14-30(25)21(32)11-8-12-29(3)4)33-24-22(18)23(26-16-27-24)28-19(15-31)17-9-6-5-7-10-17/h5-11,16,19,31H,12-15H2,1-4H3,(H,26,27,28)/t19-/m1/s1
InChIKeyRKGGPGJSMLVBEB-LJQANCHMSA-N
XLogP3.62
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Related Compounds

Thienopyrimidine deriv. 84
CID 6540017
Thienopyrimidine deriv. 86
CID 6540019
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4162441
2-[[5-Phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 4876691
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 46184985
1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 46212905
(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 49788361
(2S)-2-[(11-ethenylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]-2-phenylethanol
CID 49788364
1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788366
1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788425
(E)-4-(diethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788427
(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 49788428

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 91069407) is 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CN(C)CC=CC(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(C)C.
What is the InChIKey of 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is RKGGPGJSMLVBEB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-25(2)13-18-20(14-30(25)21(32)11-8-12-29(3)4)33-24-22(18)23(26-16-27-24)28-19(15-31)17-9-6-5-7-10-17/h5-11,16,19,31H,12-15H2,1-4H3,(H,26,27,28)/t19-/m1/s1.
What are the key properties of 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 465.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 91069407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).