4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one

C19H28N4O4S — CID 124823909

IUPAC4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1C[C@H]2c3nc(N4CCOCC4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C19H28N4O4S/c1-13(2)3-4-17(24)23-10-15-16(11-23)28(25,26)12-14-9-20-19(21-18(14)15)22-5-7-27-8-6-22/h9,13,15-16H,3-8,10-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyBNSVCMMSFUJMSX-CVEARBPZSA-N
MW408.52 g/mol
LogP0.97
Rot. Bonds4

About 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one

4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one (PubChem CID 124823909) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one
PubChem CID124823909
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1C[C@H]2c3nc(N4CCOCC4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C19H28N4O4S/c1-13(2)3-4-17(24)23-10-15-16(11-23)28(25,26)12-14-9-20-19(21-18(14)15)22-5-7-27-8-6-22/h9,13,15-16H,3-8,10-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyBNSVCMMSFUJMSX-CVEARBPZSA-N
XLogP0.97
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
CID 124794721
3-methyl-1-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]butan-1-one
CID 133139518
N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide
CID 133136992
3-methyl-1-[3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219740
3-(furan-2-yl)-1-[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 95798580
(3R,4R)-1-(3-methoxypropanoyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580230
1-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 51593591
1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 86264577
[4-(5-methylsulfonyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(oxolan-3-yl)methanone
CID 46962303
N-(3-methylbutyl)-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 112944274
2-morpholin-4-yl-N-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 155836539
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690528

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one (CID 124823909) is 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one is CC(C)CCC(=O)N1C[C@H]2c3nc(N4CCOCC4)ncc3CS(=O)(=O)[C@H]2C1.
What is the InChIKey of 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one?
The InChIKey is BNSVCMMSFUJMSX-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-13(2)3-4-17(24)23-10-15-16(11-23)28(25,26)12-14-9-20-19(21-18(14)15)22-5-7-27-8-6-22/h9,13,15-16H,3-8,10-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one?
4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one has a molecular weight of 408.52 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one is sourced from PubChem (CID 124823909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).