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

C20H30N4O3S — CID 133139518

IUPAC3-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
SMILESCC(C)CC(=O)N1C[C@H]2c3nc(N4CCCC(C)C4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C20H30N4O3S/c1-13(2)7-18(25)24-10-16-17(11-24)28(26,27)12-15-8-21-20(22-19(15)16)23-6-4-5-14(3)9-23/h8,13-14,16-17H,4-7,9-12H2,1-3H3/t14?,16-,17+/m1/s1
InChIKeyPCUBPCQVUWGQQE-XMKPYSNPSA-N
MW406.55 g/mol
LogP1.98
Rot. Bonds3

About 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

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 (PubChem CID 133139518) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID133139518
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name3-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
SMILESCC(C)CC(=O)N1C[C@H]2c3nc(N4CCCC(C)C4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C20H30N4O3S/c1-13(2)7-18(25)24-10-16-17(11-24)28(26,27)12-15-8-21-20(22-19(15)16)23-6-4-5-14(3)9-23/h8,13-14,16-17H,4-7,9-12H2,1-3H3/t14?,16-,17+/m1/s1
InChIKeyPCUBPCQVUWGQQE-XMKPYSNPSA-N
XLogP1.98
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide
CID 134690434
1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one
CID 125224955
N-(3-methylbutyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109263399
(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
3-methyl-1-[3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219740
(4-methylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109302257
N,N-diethyl-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109262348
[(3R)-3-[2-[(3S)-3-methylpiperidin-1-yl]-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95808388
[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 95798592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)N1C[C@H]2c3nc(N4CCCC(C)C4)ncc3CS(=O)(=O)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is PCUBPCQVUWGQQE-XMKPYSNPSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-13(2)7-18(25)24-10-16-17(11-24)28(26,27)12-15-8-21-20(22-19(15)16)23-6-4-5-14(3)9-23/h8,13-14,16-17H,4-7,9-12H2,1-3H3/t14?,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.55 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133139518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).